3-[(3-amino-5-chlorophenyl)amino]-5-phenylcyclohex-2-en-1-one

• ChemBase ID: 74581
• Molecular Formular: C18H17ClN2O
• Molecular Mass: 312.79338
• Monoisotopic Mass: 312.10294085
• SMILES: N(c1cc(cc(c1)Cl)N)C1=CC(=O)CC(C1)c1ccccc1
• Canonical SMILES: O=C1C=C(Nc2cc(N)cc(c2)Cl)CC(C1)c1ccccc1
• InChI: InChI=1S/C18H17ClN2O/c19-14-8-15(20)10-17(9-14)21-16-6-13(7-18(22)11-16)12-4-2-1-3-5-12/h1-5,8-11,13,21H,6-7,20H2
• InChIKey: VVCGEHCTPPYGAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-amino-5-chlorophenyl)amino]-5-phenylcyclohex-2-en-1-one
• IUPAC Traditional name: 3-[(3-amino-5-chlorophenyl)amino]-5-phenylcyclohex-2-en-1-one
• Synonyms: 3-[(3-amino-5-chlorophenyl)amino]-5-phenylcyclohex-2-en-1-one

Database IDs

• MDL Number: MFCD00170161
• PubChem SID: 162039500
• PubChem CID: 2737695

CALCULATED PROPERTIES

• Acid pKa: 17.201893
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2768373
• LogD (pH = 7.4): 3.2893453
• Log P: 3.2895072
• Molar Refractivity: 93.5263 cm^3
• Polarizability: 34.213806 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true