(2E)-1-[2-hydroxy-2,4-bis(4-methoxyphenyl)-6-phenylcyclohex-3-en-1-yl]-3-phenylprop-2-en-1-one

• ChemBase ID: 186829
• Molecular Formular: C35H32O4
• Molecular Mass: 516.62618
• Monoisotopic Mass: 516.2300595
• SMILES: C1(C(C(CC(=C1)c1ccc(cc1)OC)c1ccccc1)C(=O)/C=C/c1ccccc1)(c1ccc(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1)C1(O)C=C(CC(C1C(=O)/C=C/c1ccccc1)c1ccccc1)c1ccc(cc1)OC
• InChI: InChI=1S/C35H32O4/c1-38-30-18-14-26(15-19-30)28-23-32(27-11-7-4-8-12-27)34(33(36)22-13-25-9-5-3-6-10-25)35(37,24-28)29-16-20-31(39-2)21-17-29/h3-22,24,32,34,37H,23H2,1-2H3/b22-13+
• InChIKey: WRBYXBXOFDTHRD-LPYMAVHISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-[2-hydroxy-2,4-bis(4-methoxyphenyl)-6-phenylcyclohex-3-en-1-yl]-3-phenylprop-2-en-1-one
• IUPAC Traditional name: (2E)-1-[2-hydroxy-2,4-bis(4-methoxyphenyl)-6-phenylcyclohex-3-en-1-yl]-3-phenylprop-2-en-1-one

Database IDs

• PubChem SID: 164242739
• PubChem CID: 5837575

CALCULATED PROPERTIES

• Acid pKa: 13.258304
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 7.4120097
• LogD (pH = 7.4): 7.4120092
• Log P: 7.4120097
• Molar Refractivity: 156.7405 cm^3
• Polarizability: 60.397785 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Derivatives & analogs of Natural Compounds