4-anilino-2-[(3-cyanobenzoyl)amino]benzoic acid

C21H15N3O3 — CID 143240126

IUPAC4-anilino-2-[(3-cyanobenzoyl)amino]benzoic acid
SMILESN#Cc1cccc(C(=O)Nc2cc(Nc3ccccc3)ccc2C(=O)O)c1
InChIInChI=1S/C21H15N3O3/c22-13-14-5-4-6-15(11-14)20(25)24-19-12-17(9-10-18(19)21(26)27)23-16-7-2-1-3-8-16/h1-12,23H,(H,24,25)(H,26,27)
InChIKeyJXHRZGFILHWIHS-UHFFFAOYSA-N
MW357.37 g/mol
LogP4.25
Rot. Bonds5

About 4-anilino-2-[(3-cyanobenzoyl)amino]benzoic acid

4-anilino-2-[(3-cyanobenzoyl)amino]benzoic acid (PubChem CID 143240126) has the molecular formula C21H15N3O3 and a molecular weight of 357.37 g/mol. Its IUPAC name is 4-anilino-2-[(3-cyanobenzoyl)amino]benzoic acid.

Molecular Properties

Compound Name4-anilino-2-[(3-cyanobenzoyl)amino]benzoic acid
PubChem CID143240126
Molecular FormulaC21H15N3O3
Molecular Weight357.37 g/mol
Exact Mass357.11
IUPAC Name4-anilino-2-[(3-cyanobenzoyl)amino]benzoic acid
SMILESN#Cc1cccc(C(=O)Nc2cc(Nc3ccccc3)ccc2C(=O)O)c1
InChIInChI=1S/C21H15N3O3/c22-13-14-5-4-6-15(11-14)20(25)24-19-12-17(9-10-18(19)21(26)27)23-16-7-2-1-3-8-16/h1-12,23H,(H,24,25)(H,26,27)
InChIKeyJXHRZGFILHWIHS-UHFFFAOYSA-N
XLogP4.25
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 60748959
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N-(4-chlorophenyl)-3-cyanobenzamide
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3-chloro-N-[5-(3-cyanoanilino)-2-pyridinyl]benzamide
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3-cyano-N-[4-(methylcarbamoyl)phenyl]benzamide
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3-(azanylidyne(113C)methyl)(13C)benzoic acid
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6-[(3-cyanobenzoyl)amino]pyridine-3-carboxylic acid
CID 61319190
2-[(3-cyanobenzoyl)amino]-N-[(1R)-1-phenylethyl]benzamide
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methyl 3-[(3-cyanobenzoyl)amino]-2-hydroxybenzoate
CID 108745882
3-cyanobenzoic acid;silver
CID 88821173

Frequently Asked Questions

What is the IUPAC name of 4-anilino-2-[(3-cyanobenzoyl)amino]benzoic acid?
The IUPAC name of 4-anilino-2-[(3-cyanobenzoyl)amino]benzoic acid (CID 143240126) is 4-anilino-2-[(3-cyanobenzoyl)amino]benzoic acid.
What is the SMILES notation for 4-anilino-2-[(3-cyanobenzoyl)amino]benzoic acid?
The canonical SMILES for 4-anilino-2-[(3-cyanobenzoyl)amino]benzoic acid is N#Cc1cccc(C(=O)Nc2cc(Nc3ccccc3)ccc2C(=O)O)c1.
What is the InChIKey of 4-anilino-2-[(3-cyanobenzoyl)amino]benzoic acid?
The InChIKey is JXHRZGFILHWIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O3/c22-13-14-5-4-6-15(11-14)20(25)24-19-12-17(9-10-18(19)21(26)27)23-16-7-2-1-3-8-16/h1-12,23H,(H,24,25)(H,26,27).
What are the key properties of 4-anilino-2-[(3-cyanobenzoyl)amino]benzoic acid?
4-anilino-2-[(3-cyanobenzoyl)amino]benzoic acid has a molecular weight of 357.37 g/mol, XLogP of 4.25, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilino-2-[(3-cyanobenzoyl)amino]benzoic acid is sourced from PubChem (CID 143240126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).