3,3-bis(4-methoxyphenyl)-3H-benzo[f]chromen-5-ol

• ChemBase ID: 185929
• Molecular Formular: C27H22O4
• Molecular Mass: 410.46118
• Monoisotopic Mass: 410.15180918
• SMILES: C1(Oc2c(C=C1)c1c(cc2O)cccc1)(c1ccc(cc1)OC)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1(C=Cc2c(O1)c(O)cc1c2cccc1)c1ccc(cc1)OC
• InChI: InChI=1S/C27H22O4/c1-29-21-11-7-19(8-12-21)27(20-9-13-22(30-2)14-10-20)16-15-24-23-6-4-3-5-18(23)17-25(28)26(24)31-27/h3-17,28H,1-2H3
• InChIKey: JQBDTKJYSLDLSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-bis(4-methoxyphenyl)-3H-benzo[f]chromen-5-ol
• IUPAC Traditional name: 3,3-bis(4-methoxyphenyl)benzo[f]chromen-5-ol

Database IDs

• PubChem SID: 164241839
• PubChem CID: 3104878

CALCULATED PROPERTIES

• Acid pKa: 9.605076
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.841015
• LogD (pH = 7.4): 5.8383675
• Log P: 5.8410487
• Molar Refractivity: 121.7379 cm^3
• Polarizability: 48.00516 Å^3
• Polar Surface Area: 47.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds