Structure & Deep Data of 3-BIPHENYLACETIC ACID, 4'-CHLORO-5-PENTOXY- (C19H21ClO3)
Identification of 3-BIPHENYLACETIC ACID, 4'-CHLORO-5-PENTOXY- Chemical Compound
Chemical Formula | C19H21ClO3 |
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Molecular Weight | 332.82124 g/mol |
IUPAC Name | 2-[3-(4-chlorophenyl)-5-(pentyloxy)phenyl]acetic acid |
SMILES String | CCCCCOc1cc(CC(O)=O)cc(c1)c2ccc(Cl)cc2 |
InChI | InChI=1S/C19H21ClO3/c1-2-3-4-9-23-18-11-14(12-19(21)22)10-16(13-18)15-5-7-17(20)8-6-15/h5-8,10-11,13H,2-4,9,12H2,1H3,(H,21,22) |
InChIKey | ZBVRSHIQQHJODM-UHFFFAOYSA-N |
Chemical Structure Description
A chemical structure of a molecule includes the arrangement of atoms and the chemical bonds that hold the atoms together. The 3-BIPHENYLACETIC ACID, 4'-CHLORO-5-PENTOXY- molecule contains a total of 45 bond(s). There are 24 non-H bond(s), 13 multiple bond(s), 8 rotatable bond(s), 1 double bond(s), 12 aromatic bond(s), 2 six-membered ring(s), 1 carboxylic acid(s) (aliphatic), 1 hydroxyl group(s), and 1 ether(s) (aromatic). Images of the chemical structure of 3-BIPHENYLACETIC ACID, 4'-CHLORO-5-PENTOXY- are given below:
The 2D chemical structure image of 3-BIPHENYLACETIC ACID, 4'-CHLORO-5-PENTOXY- is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of 3-BIPHENYLACETIC ACID, 4'-CHLORO-5-PENTOXY- are implied to be located at the corner(s) and hydrogen atoms attached to carbon atoms are not indicated – each carbon atom is considered to be associated with enough hydrogen atoms to provide the carbon atom with four bonds.
The 3D chemical structure image of 3-BIPHENYLACETIC ACID, 4'-CHLORO-5-PENTOXY- is based on the ball-and-stick model which displays both the three-dimensional position of the atoms and the bonds between them. The radius of the spheres is therefore smaller than the rod lengths in order to provide a clearer view of the atoms and bonds throughout the chemical structure model of 3-BIPHENYLACETIC ACID, 4'-CHLORO-5-PENTOXY-. Download structure data file (SDF/MOL) file of this compound.
Interactive 3D Visualization
For a better understanding of the chemical structure, an interactive 3D visualization of 3-BIPHENYLACETIC ACID, 4'-CHLORO-5-PENTOXY- is provided here.
The 3-BIPHENYLACETIC ACID, 4'-CHLORO-5-PENTOXY- molecule shown in the visualization screen can be rotated interactively by keep clicking and moving the mouse button. Mouse wheel zoom is available as well – the size of the 3-BIPHENYLACETIC ACID, 4'-CHLORO-5-PENTOXY- molecule can be increased or decreased by scrolling the mouse wheel.
The information of the atoms, bonds, connectivity and coordinates included in the chemical structure of 3-BIPHENYLACETIC ACID, 4'-CHLORO-5-PENTOXY- can easily be identified by this visualization. By right-clicking the visualization screen, various other options are available including the visualization of van der Waals surface and exporting to an image file.
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- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying 3-BIPHENYLACETIC ACID, 4'-CHLORO-5-PENTOXY- Molecule
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SMILES (Simplified Molecular-Input Line-Entry System) string of 3-BIPHENYLACETIC ACID, 4'-CHLORO-5-PENTOXY-
The SMILES string of 3-BIPHENYLACETIC ACID, 4'-CHLORO-5-PENTOXY- is CCCCCOc1cc(CC(O)=O)cc(c1)c2ccc(Cl)cc2, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the 3-BIPHENYLACETIC ACID, 4'-CHLORO-5-PENTOXY-.
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Structure Data File (SDF/MOL File) of 3-BIPHENYLACETIC ACID, 4'-CHLORO-5-PENTOXY-
The structure data file (SDF/MOL File) of 3-BIPHENYLACETIC ACID, 4'-CHLORO-5-PENTOXY- is available for download in the SDF page of 3-BIPHENYLACETIC ACID, 4'-CHLORO-5-PENTOXY-, which provides the information about the atoms, bonds, connectivity and coordinates of 3-BIPHENYLACETIC ACID, 4'-CHLORO-5-PENTOXY-. The 3-BIPHENYLACETIC ACID, 4'-CHLORO-5-PENTOXY- structure data file can be imported to most of the cheminformatics software systems and applications.
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Chemical formula of 3-BIPHENYLACETIC ACID, 4'-CHLORO-5-PENTOXY-
The molecular formula of 3-BIPHENYLACETIC ACID, 4'-CHLORO-5-PENTOXY- is available in chemical formula page of 3-BIPHENYLACETIC ACID, 4'-CHLORO-5-PENTOXY-, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.
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Molecular weight of 3-BIPHENYLACETIC ACID, 4'-CHLORO-5-PENTOXY-
The molecular weight of 3-BIPHENYLACETIC ACID, 4'-CHLORO-5-PENTOXY- is available in molecular weight page of 3-BIPHENYLACETIC ACID, 4'-CHLORO-5-PENTOXY-, which is calculated as the sum of the atomic weights of each constituent element multiplied by the number of atoms of that element in the molecular formula.
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Other names (synonyms) or registry numbers of 3-BIPHENYLACETIC ACID, 4'-CHLORO-5-PENTOXY-
The 3-BIPHENYLACETIC ACID, 4'-CHLORO-5-PENTOXY- compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of 3-BIPHENYLACETIC ACID, 4'-CHLORO-5-PENTOXY- including the various registry numbers, if available:
- [4'-CHLORO-5-(PENTYLOXY)-[1,1'-BIPHENYL]-3-YL]ACETIC ACID
- [1,1'-Biphenyl]-3-aceticacid, 4'-chloro-5-(pentyloxy)-
- 4'-Chloro-5-(pentyloxy)-1,1'-biphenyl-3-acetic acid
- 2-[3-(4-chlorophenyl)-5-pentoxyphenyl]acetic acid
- 4'-Chloro-5-pentoxy-3-biphenylacetic acid
- 3-BIPHENYLACETIC ACID, 4'-CHLORO-5-PENTOXY-
- 61888-64-0
3-BIPHENYLACETIC ACID, 4'-CHLORO-5-PENTOXY- Identification Summary Frequently Asked Questions (FAQs)
What’s the chemical formula of 3-BIPHENYLACETIC ACID, 4'-CHLORO-5-PENTOXY-? |
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C19H21ClO3 |
How many atoms and what are the elements included the 3-BIPHENYLACETIC ACID, 4'-CHLORO-5-PENTOXY- molecule? |
44 atom(s) - 21 Hydrogen atom(s), 19 Carbon atom(s), 3 Oxygen atom(s), and 1 Chlorine atom(s) |
How many chemical bonds and what kind of bonds are included the 3-BIPHENYLACETIC ACID, 4'-CHLORO-5-PENTOXY- structure? |
45 bond(s) - 24 non-H bond(s), 13 multiple bond(s), 8 rotatable bond(s), 1 double bond(s), 12 aromatic bond(s), 2 six-membered ring(s), 1 carboxylic acid(s) (aliphatic), 1 hydroxyl group(s), and 1 ether(s) (aromatic) |
What’s the 3-BIPHENYLACETIC ACID, 4'-CHLORO-5-PENTOXY-’s molecular weight? |
332.82124 g/mol |
What’s the SMILES code of 3-BIPHENYLACETIC ACID, 4'-CHLORO-5-PENTOXY-? |
CCCCCOc1cc(CC(O)=O)cc(c1)c2ccc(Cl)cc2 |
What’s the InChI string of 3-BIPHENYLACETIC ACID, 4'-CHLORO-5-PENTOXY-? |
InChI=1S/C19H21ClO3/c1-2-3-4-9-23-18-11-14(12-19(21)22)10-16(13-18)15-5-7-17(20)8-6-15/h5-8,10-11,13H,2-4,9,12H2,1H3,(H,21,22) |
What’s the InChIKey code of 3-BIPHENYLACETIC ACID, 4'-CHLORO-5-PENTOXY-? |
ZBVRSHIQQHJODM-UHFFFAOYSA-N |
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Source: Chemical Compounds Deep Data Source (CCDDS; https://www.molinstincts.com) based on 41 patented QSQN and QN
technology
commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).