4-[[5-chloro-2-[(3-chlorophenyl)methylamino]benzoyl]amino]benzoic acid

C21H16Cl2N2O3 — CID 59047862

IUPAC4-[[5-chloro-2-[(3-chlorophenyl)methylamino]benzoyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)c2cc(Cl)ccc2NCc2cccc(Cl)c2)cc1
InChIInChI=1S/C21H16Cl2N2O3/c22-15-3-1-2-13(10-15)12-24-19-9-6-16(23)11-18(19)20(26)25-17-7-4-14(5-8-17)21(27)28/h1-11,24H,12H2,(H,25,26)(H,27,28)
InChIKeyXAPNYPSSVXKJSM-UHFFFAOYSA-N
MW415.28 g/mol
LogP5.56
Rot. Bonds6

About 4-[[5-chloro-2-[(3-chlorophenyl)methylamino]benzoyl]amino]benzoic acid

4-[[5-chloro-2-[(3-chlorophenyl)methylamino]benzoyl]amino]benzoic acid (PubChem CID 59047862) has the molecular formula C21H16Cl2N2O3 and a molecular weight of 415.28 g/mol. Its IUPAC name is 4-[[5-chloro-2-[(3-chlorophenyl)methylamino]benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[5-chloro-2-[(3-chlorophenyl)methylamino]benzoyl]amino]benzoic acid
PubChem CID59047862
Molecular FormulaC21H16Cl2N2O3
Molecular Weight415.28 g/mol
Exact Mass414.05
IUPAC Name4-[[5-chloro-2-[(3-chlorophenyl)methylamino]benzoyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)c2cc(Cl)ccc2NCc2cccc(Cl)c2)cc1
InChIInChI=1S/C21H16Cl2N2O3/c22-15-3-1-2-13(10-15)12-24-19-9-6-16(23)11-18(19)20(26)25-17-7-4-14(5-8-17)21(27)28/h1-11,24H,12H2,(H,25,26)(H,27,28)
InChIKeyXAPNYPSSVXKJSM-UHFFFAOYSA-N
XLogP5.56
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.28
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[2-(benzylamino)-5-chlorobenzoyl]amino]benzoic acid;molecular hydrogen
CID 161363812
4-[(2-benzamido-5-chlorobenzoyl)amino]benzoic acid
CID 22672074
3-chloro-4-[(3-chlorophenyl)methylamino]benzoic acid
CID 63087800
5-chloro-N-(4-chlorophenyl)-2-(ethylamino)benzamide
CID 63501473
4-[(3-chlorophenyl)methylamino]phthalic acid
CID 67019673
N-[4-[(3-chlorophenyl)methylcarbamothioylamino]phenyl]-2-fluorobenzamide
CID 15955540
2-[(3-aminophenyl)methylamino]-5-chlorobenzamide
CID 62500264
5-chloro-2-(ethylamino)-N-(4-methylphenyl)benzamide
CID 62165915
N-[4-(benzylcarbamoyl)phenyl]-2,4-dichlorobenzamide
CID 1237676
5-chloro-N-(3-chlorophenyl)-2-hydrazinylbenzamide
CID 55052324
5-[(3-chlorophenyl)methylamino]-6-methylpyridine-2-carboxylic acid
CID 12640232
N-[5-[(3-chlorophenyl)methylamino]-2-fluorophenyl]acetamide
CID 60928498

Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-2-[(3-chlorophenyl)methylamino]benzoyl]amino]benzoic acid?
The IUPAC name of 4-[[5-chloro-2-[(3-chlorophenyl)methylamino]benzoyl]amino]benzoic acid (CID 59047862) is 4-[[5-chloro-2-[(3-chlorophenyl)methylamino]benzoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[5-chloro-2-[(3-chlorophenyl)methylamino]benzoyl]amino]benzoic acid?
The canonical SMILES for 4-[[5-chloro-2-[(3-chlorophenyl)methylamino]benzoyl]amino]benzoic acid is O=C(O)c1ccc(NC(=O)c2cc(Cl)ccc2NCc2cccc(Cl)c2)cc1.
What is the InChIKey of 4-[[5-chloro-2-[(3-chlorophenyl)methylamino]benzoyl]amino]benzoic acid?
The InChIKey is XAPNYPSSVXKJSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N2O3/c22-15-3-1-2-13(10-15)12-24-19-9-6-16(23)11-18(19)20(26)25-17-7-4-14(5-8-17)21(27)28/h1-11,24H,12H2,(H,25,26)(H,27,28).
What are the key properties of 4-[[5-chloro-2-[(3-chlorophenyl)methylamino]benzoyl]amino]benzoic acid?
4-[[5-chloro-2-[(3-chlorophenyl)methylamino]benzoyl]amino]benzoic acid has a molecular weight of 415.28 g/mol, XLogP of 5.56, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-chloro-2-[(3-chlorophenyl)methylamino]benzoyl]amino]benzoic acid is sourced from PubChem (CID 59047862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).