(2E)-1-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)-4H-chromen-3-yl]prop-2-en-1-one

• ChemBase ID: 187097
• Molecular Formular: C35H32O6
• Molecular Mass: 548.62498
• Monoisotopic Mass: 548.21988874
• SMILES: C1(=C(Oc2c(C1c1c(C)cccc1)cccc2)c1cc(c(cc1)OC)OC)/C=C/C(=O)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)C(=O)/C=C/C1=C(Oc2c(C1c1ccccc1C)cccc2)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C35H32O6/c1-22-10-6-7-11-25(22)34-26-12-8-9-13-29(26)41-35(24-15-19-31(38-3)33(21-24)40-5)27(34)16-17-28(36)23-14-18-30(37-2)32(20-23)39-4/h6-21,34H,1-5H3/b17-16+
• InChIKey: FPAASFJJJJZWAD-WUKNDPDISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)-4H-chromen-3-yl]prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)-4H-chromen-3-yl]prop-2-en-1-one

Database IDs

• PubChem SID: 164243007
• PubChem CID: 5342410

CALCULATED PROPERTIES

• Acid pKa: 16.220934
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 6.619894
• LogD (pH = 7.4): 6.619894
• Log P: 6.619894
• Molar Refractivity: 161.8054 cm^3
• Polarizability: 61.57991 Å^3
• Polar Surface Area: 63.22 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds