Formula of 3-BIPHENYLACETIC ACID, 4'-CHLORO-5-PENTOXY- (C19H21ClO3)
Identification of 3-BIPHENYLACETIC ACID, 4'-CHLORO-5-PENTOXY- Chemical Compound
| Chemical Formula | C19H21ClO3 |
|---|---|
| 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 Formula Description
The 3-BIPHENYLACETIC ACID, 4'-CHLORO-5-PENTOXY- molecule contains a total of 44 atom(s). There are 21 Hydrogen atom(s), 19 Carbon atom(s), 3 Oxygen atom(s), and 1 Chlorine atom(s). A chemical formula of 3-BIPHENYLACETIC ACID, 4'-CHLORO-5-PENTOXY- can therefore be written as:
C19H21ClO3
The chemical formula of 3-BIPHENYLACETIC ACID, 4'-CHLORO-5-PENTOXY- shown above is based on the molecular formula indicating the numbers of each type of atom in a molecule without structural information, which is different from the empirical formula which provides the numerical proportions of atoms of each type.
The above chemical formula is the basis of stoichiometry in chemical equations, i.e., the calculation of relative quantities of reactants and products in chemical reactions. The law of conservation of mass dictates that the quantity of each element given in the chemical formula does not change in a chemical reaction. Thus, each side of the chemical equation must represent the same quantity of any particular element based on the chemical formula.
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- InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying 3-BIPHENYLACETIC ACID, 4'-CHLORO-5-PENTOXY- Molecule
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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- providing the information about the atoms, bonds, connectivity and coordinates of 3-BIPHENYLACETIC ACID, 4'-CHLORO-5-PENTOXY-, which is not completely available in the chemical formula representation. The 3-BIPHENYLACETIC ACID, 4'-CHLORO-5-PENTOXY- structure data file can be imported to most of the cheminformatics software for further analysis and visualization.
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Chemical structure of 3-BIPHENYLACETIC ACID, 4'-CHLORO-5-PENTOXY-
The chemical structure image of 3-BIPHENYLACETIC ACID, 4'-CHLORO-5-PENTOXY- is available in chemical structure page of 3-BIPHENYLACETIC ACID, 4'-CHLORO-5-PENTOXY-, which specifies the molecular geometry, i.e., the spatial arrangement of atoms in the chemical formula of 3-BIPHENYLACETIC ACID, 4'-CHLORO-5-PENTOXY- and the chemical bonds that hold the atoms together.
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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 specified in the chemical formula of 3-BIPHENYLACETIC ACID, 4'-CHLORO-5-PENTOXY-.
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InChI (IUPAC International Chemical Identifier) information of 3-BIPHENYLACETIC ACID, 4'-CHLORO-5-PENTOXY-
The molecular chemical formulas lack structural information. An alternative textual expression including the structural information is InChI. The full standard InChI of 3-BIPHENYLACETIC ACID, 4'-CHLORO-5-PENTOXY- is:
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)
It can provide a standard way to encode the molecular information of 3-BIPHENYLACETIC ACID, 4'-CHLORO-5-PENTOXY- to facilitate the search for the compound information in databases and on the web.
The condensed, 27 character standard InChIKey (hashed version of the full standard InChI) of 3-BIPHENYLACETIC ACID, 4'-CHLORO-5-PENTOXY- is:
InChIKey=ZBVRSHIQQHJODM-UHFFFAOYSA-N
The InChIKey may allow easier web searches for 3-BIPHENYLACETIC ACID, 4'-CHLORO-5-PENTOXY-, but it needs to be linked to the full InChI to get back to the original structure of the 3-BIPHENYLACETIC ACID, 4'-CHLORO-5-PENTOXY- since the full standard InChI cannot be reconstructed from the InChIKey.
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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 have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of 3-BIPHENYLACETIC ACID, 4'-CHLORO-5-PENTOXY- including the registry numbers is given below, 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-? |
|---|
| C19H21ClO3 |
| How many atoms and what are they in the 3-BIPHENYLACETIC ACID, 4'-CHLORO-5-PENTOXY- structure? |
| 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 are they in 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 molecular weight of 3-BIPHENYLACETIC ACID, 4'-CHLORO-5-PENTOXY-? |
| 332.82124 g/mol |
| What’s the SMILES string of 3-BIPHENYLACETIC ACID, 4'-CHLORO-5-PENTOXY-? |
| CCCCCOc1cc(CC(O)=O)cc(c1)c2ccc(Cl)cc2 |
| What’s the InChI 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 of 3-BIPHENYLACETIC ACID, 4'-CHLORO-5-PENTOXY-? |
| ZBVRSHIQQHJODM-UHFFFAOYSA-N |
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commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).