2-[(2-chloro-3-oxo-5-phenylcyclohex-1-en-1-yl)amino]benzoic acid

• ChemBase ID: 74608
• Molecular Formular: C19H16ClNO3
• Molecular Mass: 341.78824
• Monoisotopic Mass: 341.08187106
• SMILES: N(C1=C(C(=O)CC(C1)c1ccccc1)Cl)c1ccccc1C(=O)O
• Canonical SMILES: O=C1CC(CC(=C1Cl)Nc1ccccc1C(=O)O)c1ccccc1
• InChI: InChI=1S/C19H16ClNO3/c20-18-16(21-15-9-5-4-8-14(15)19(23)24)10-13(11-17(18)22)12-6-2-1-3-7-12/h1-9,13,21H,10-11H2,(H,23,24)
• InChIKey: DUDBSNUOWCTOLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-chloro-3-oxo-5-phenylcyclohex-1-en-1-yl)amino]benzoic acid
• IUPAC Traditional name: 2-[(2-chloro-3-oxo-5-phenylcyclohex-1-en-1-yl)amino]benzoic acid
• Synonyms: 2-[(2-chloro-3-oxo-5-phenylcyclohex-1-enyl)amino]benzoic acid

Database IDs

• MDL Number: MFCD00171189
• PubChem SID: 162039527
• PubChem CID: 2737730

CALCULATED PROPERTIES

• Acid pKa: 3.9119813
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6167746
• LogD (pH = 7.4): 1.0035639
• Log P: 4.2109237
• Molar Refractivity: 96.0686 cm^3
• Polarizability: 35.381996 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true