3,4-bis[(2-chlorobenzoyl)amino]benzoic acid

C21H14Cl2N2O4 — CID 2925486

IUPAC3,4-bis[(2-chlorobenzoyl)amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)c2ccccc2Cl)c(NC(=O)c2ccccc2Cl)c1
InChIInChI=1S/C21H14Cl2N2O4/c22-15-7-3-1-5-13(15)19(26)24-17-10-9-12(21(28)29)11-18(17)25-20(27)14-6-2-4-8-16(14)23/h1-11H,(H,24,26)(H,25,27)(H,28,29)
InChIKeyLLFMDQAVQYPHFB-UHFFFAOYSA-N
MW429.26 g/mol
LogP5.20
Rot. Bonds5

About 3,4-bis[(2-chlorobenzoyl)amino]benzoic acid

3,4-bis[(2-chlorobenzoyl)amino]benzoic acid (PubChem CID 2925486) has the molecular formula C21H14Cl2N2O4 and a molecular weight of 429.26 g/mol. Its IUPAC name is 3,4-bis[(2-chlorobenzoyl)amino]benzoic acid.

Molecular Properties

Compound Name3,4-bis[(2-chlorobenzoyl)amino]benzoic acid
PubChem CID2925486
Molecular FormulaC21H14Cl2N2O4
Molecular Weight429.26 g/mol
Exact Mass428.03
IUPAC Name3,4-bis[(2-chlorobenzoyl)amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)c2ccccc2Cl)c(NC(=O)c2ccccc2Cl)c1
InChIInChI=1S/C21H14Cl2N2O4/c22-15-7-3-1-5-13(15)19(26)24-17-10-9-12(21(28)29)11-18(17)25-20(27)14-6-2-4-8-16(14)23/h1-11H,(H,24,26)(H,25,27)(H,28,29)
InChIKeyLLFMDQAVQYPHFB-UHFFFAOYSA-N
XLogP5.20
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.26
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,4-bis[(2-chlorobenzoyl)amino]benzoic acid?
The IUPAC name of 3,4-bis[(2-chlorobenzoyl)amino]benzoic acid (CID 2925486) is 3,4-bis[(2-chlorobenzoyl)amino]benzoic acid.
What is the SMILES notation for 3,4-bis[(2-chlorobenzoyl)amino]benzoic acid?
The canonical SMILES for 3,4-bis[(2-chlorobenzoyl)amino]benzoic acid is O=C(O)c1ccc(NC(=O)c2ccccc2Cl)c(NC(=O)c2ccccc2Cl)c1.
What is the InChIKey of 3,4-bis[(2-chlorobenzoyl)amino]benzoic acid?
The InChIKey is LLFMDQAVQYPHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2N2O4/c22-15-7-3-1-5-13(15)19(26)24-17-10-9-12(21(28)29)11-18(17)25-20(27)14-6-2-4-8-16(14)23/h1-11H,(H,24,26)(H,25,27)(H,28,29).
What are the key properties of 3,4-bis[(2-chlorobenzoyl)amino]benzoic acid?
3,4-bis[(2-chlorobenzoyl)amino]benzoic acid has a molecular weight of 429.26 g/mol, XLogP of 5.20, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis[(2-chlorobenzoyl)amino]benzoic acid is sourced from PubChem (CID 2925486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).