2-chloro-5-{[4-(3-chlorophenyl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]amino}benzoic acid

• ChemBase ID: 1564
• Molecular Formular: C17H10Cl2N2O4
• Molecular Mass: 377.1783
• Monoisotopic Mass: 376.00176217
• SMILES: c1ccc(cc1C1=C(C(=O)NC1=O)Nc1ccc(c(c1)C(=O)O)Cl)Cl
• Canonical SMILES: Clc1cccc(c1)C1=C(Nc2ccc(c(c2)C(=O)O)Cl)C(=O)NC1=O
• InChI: InChI=1S/C17H10Cl2N2O4/c18-9-3-1-2-8(6-9)13-14(16(23)21-15(13)22)20-10-4-5-12(19)11(7-10)17(24)25/h1-7H,(H,24,25)(H2,20,21,22,23)
• InChIKey: ONVZFCHLOZUXRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-{[4-(3-chlorophenyl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]amino}benzoic acid
• IUPAC Traditional name: 2-chloro-5-{[4-(3-chlorophenyl)-2,5-dioxo-1H-pyrrol-3-yl]amino}benzoic acid
• Synonyms: I-5

Database IDs

• PubChem SID: 160965021; 46504516
• PubChem CID: 448008

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7255032
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.0392227
• LogD (pH = 7.4): -0.4904413
• Log P: 2.8135014
• Molar Refractivity: 94.6272 cm^3
• Polarizability: 35.004642 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.43
• LOG S: -5.25
• Solubility (Water): 2.14e-03 g/l

DETAILS

DrugBank - DB01793

Drug information: experimental