4-chloro-2-[[4-(propanoylamino)benzoyl]amino]benzoic acid

C17H15ClN2O4 — CID 804402

IUPAC4-chloro-2-[[4-(propanoylamino)benzoyl]amino]benzoic acid
SMILESCCC(=O)Nc1ccc(C(=O)Nc2cc(Cl)ccc2C(=O)O)cc1
InChIInChI=1S/C17H15ClN2O4/c1-2-15(21)19-12-6-3-10(4-7-12)16(22)20-14-9-11(18)5-8-13(14)17(23)24/h3-9H,2H2,1H3,(H,19,21)(H,20,22)(H,23,24)
InChIKeySCEGODWYAUFWNA-UHFFFAOYSA-N
MW346.77 g/mol
LogP3.64
Rot. Bonds5

About 4-chloro-2-[[4-(propanoylamino)benzoyl]amino]benzoic acid

4-chloro-2-[[4-(propanoylamino)benzoyl]amino]benzoic acid (PubChem CID 804402) has the molecular formula C17H15ClN2O4 and a molecular weight of 346.77 g/mol. Its IUPAC name is 4-chloro-2-[[4-(propanoylamino)benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-chloro-2-[[4-(propanoylamino)benzoyl]amino]benzoic acid
PubChem CID804402
Molecular FormulaC17H15ClN2O4
Molecular Weight346.77 g/mol
Exact Mass346.07
IUPAC Name4-chloro-2-[[4-(propanoylamino)benzoyl]amino]benzoic acid
SMILESCCC(=O)Nc1ccc(C(=O)Nc2cc(Cl)ccc2C(=O)O)cc1
InChIInChI=1S/C17H15ClN2O4/c1-2-15(21)19-12-6-3-10(4-7-12)16(22)20-14-9-11(18)5-8-13(14)17(23)24/h3-9H,2H2,1H3,(H,19,21)(H,20,22)(H,23,24)
InChIKeySCEGODWYAUFWNA-UHFFFAOYSA-N
XLogP3.64
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.77
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-2-[[4-(propanoylamino)benzoyl]amino]benzoic acid
CID 888716
4-chloro-2-[[4-(cyclopropanecarbonylamino)benzoyl]amino]benzoic acid
CID 17172152
4-(propanoylamino)-2-[(4-propan-2-yloxycarbonylbenzoyl)amino]benzoic acid
CID 23343042
4-chloro-2-[(3,4-dichlorobenzoyl)amino]benzoic acid
CID 10382905
4-chloro-2-[(3,4-dihydroxybenzoyl)amino]benzoic acid
CID 107727969
N-(5-chloro-2-pyridinyl)-4-(propanoylamino)benzamide
CID 2988082
4-chloro-2-[(3,5-dihydroxybenzoyl)amino]benzoic acid
CID 107702304
N-(3-chloro-4-methylphenyl)-4-(propanoylamino)benzamide
CID 2984948
4-chloro-2-[[4-(trifluoromethylsulfanyl)benzoyl]amino]benzoic acid
CID 45341431
3,5-dichloro-N-[4-[[2-methyl-5-(propanoylamino)phenyl]carbamoyl]phenyl]benzamide
CID 55724997
2,4-dichloro-N-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]benzamide
CID 3508977
4-[[5-(propanoylamino)-2-propoxycarbonylphenyl]carbamoyl]benzoic acid
CID 13020073

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[4-(propanoylamino)benzoyl]amino]benzoic acid?
The IUPAC name of 4-chloro-2-[[4-(propanoylamino)benzoyl]amino]benzoic acid (CID 804402) is 4-chloro-2-[[4-(propanoylamino)benzoyl]amino]benzoic acid.
What is the SMILES notation for 4-chloro-2-[[4-(propanoylamino)benzoyl]amino]benzoic acid?
The canonical SMILES for 4-chloro-2-[[4-(propanoylamino)benzoyl]amino]benzoic acid is CCC(=O)Nc1ccc(C(=O)Nc2cc(Cl)ccc2C(=O)O)cc1.
What is the InChIKey of 4-chloro-2-[[4-(propanoylamino)benzoyl]amino]benzoic acid?
The InChIKey is SCEGODWYAUFWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O4/c1-2-15(21)19-12-6-3-10(4-7-12)16(22)20-14-9-11(18)5-8-13(14)17(23)24/h3-9H,2H2,1H3,(H,19,21)(H,20,22)(H,23,24).
What are the key properties of 4-chloro-2-[[4-(propanoylamino)benzoyl]amino]benzoic acid?
4-chloro-2-[[4-(propanoylamino)benzoyl]amino]benzoic acid has a molecular weight of 346.77 g/mol, XLogP of 3.64, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[4-(propanoylamino)benzoyl]amino]benzoic acid is sourced from PubChem (CID 804402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).