Structure & Deep Data of BN3 (C18H15Cl3N2O5)

Chemical Structure Description

A chemical structure of a molecule includes the arrangement of atoms and the chemical bonds that hold the atoms together. The BN3 molecule contains a total of 44 bond(s). There are 29 non-H bond(s), 15 multiple bond(s), 7 rotatable bond(s), 3 double bond(s), 12 aromatic bond(s), 2 six-membered ring(s), 1 carboxylic acid(s) (aliphatic), 1 urea (-thio) derivative(s), 1 imide(s) (-thio), 1 hydroxyl group(s), and 1 ether(s) (aromatic). Images of the chemical structure of BN3 are given below:

The 2D chemical structure image of BN3 is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of BN3 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 BN3 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 BN3. Download structure data file (SDF/MOL) file of this compound.

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Additional Information for Identifying BN3 Molecule

• SMILES (Simplified Molecular-Input Line-Entry System) string of BN3

  The SMILES string of BN3 is OC(=O)CCCOc2ccc(NC(=O)NC(=O)c1ccc(Cl)cc1Cl)c(Cl)c2, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the BN3.

• Structure Data File (SDF/MOL File) of BN3

  The structure data file (SDF/MOL File) of BN3 is available for download in the SDF page of BN3, which provides the information about the atoms, bonds, connectivity and coordinates of BN3. The BN3 structure data file can be imported to most of the cheminformatics software systems and applications.

• Chemical formula of BN3

  The molecular formula of BN3 is available in chemical formula page of BN3, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.

• Molecular weight of BN3

  The molecular weight of BN3 is available in molecular weight page of BN3, 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.

• Other names (synonyms) or registry numbers of BN3

  The BN3 compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of BN3 including the various registry numbers, if available:

  • 4-[3-chloro-4-[(2,4-dichlorobenzoyl)carbamoylamino]phenoxy]butanoic acid
  • 4-(3-chloro-4-{[(2,4-dichlorobenzoyl)carbamoyl]amino}phenoxy)butanoic acid
  • 4-{3-CHLORO-4-[3-(2,4-DICHLORO-BENZOYL)-UREIDO]-PHENOXY}-BUTYRIC ACID
  • 4-[3-CHLORO-4-({[(2,4-DICHLOROBENZOYL)AMINO]CARBONYL}AMINO)PHENOXY]BUTANOIC ACID
  • BN3

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BN3 Identification Summary Frequently Asked Questions (FAQs)

What’s the chemical formula of BN3?
C18H15Cl3N2O5
How many atoms and what are the elements included the BN3 molecule?
43 atom(s) - 15 Hydrogen atom(s), 18 Carbon atom(s), 2 Nitrogen atom(s), 5 Oxygen atom(s), and 3 Chlorine atom(s)
How many chemical bonds and what kind of bonds are included the BN3 structure?
44 bond(s) - 29 non-H bond(s), 15 multiple bond(s), 7 rotatable bond(s), 3 double bond(s), 12 aromatic bond(s), 2 six-membered ring(s), 1 carboxylic acid(s) (aliphatic), 1 urea (-thio) derivative(s), 1 imide(s) (-thio), 1 hydroxyl group(s), and 1 ether(s) (aromatic)
What’s the BN3’s molecular weight?
445.6811 g/mol
What’s the SMILES code of BN3?
OC(=O)CCCOc2ccc(NC(=O)NC(=O)c1ccc(Cl)cc1Cl)c(Cl)c2
What’s the InChI string of BN3?
InChI=1S/C18H15Cl3N2O5/c19-10-3-5-12(13(20)8-10)17(26)23-18(27)22-15-6-4-11(9-14(15)21)28-7-1-2-16(24)25/h3-6,8-9H,1-2,7H2,(H,24,25)(H2,22,23,26,27)
What’s the InChIKey code of BN3?
FYQVFMLCZJZZEM-UHFFFAOYSA-N

1825 The contents of this page can freely be shared if cited as follows:
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).