3-(3,4-dimethoxyphenyl)-7-[(4-methoxyphenyl)methoxy]-2H-chromen-2-one

• ChemBase ID: 209773
• Molecular Formular: C25H22O6
• Molecular Mass: 418.43858
• Monoisotopic Mass: 418.14163842
• SMILES: c1(c(=O)oc2c(c1)ccc(c2)OCc1ccc(cc1)OC)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1)COc1ccc2c(c1)oc(=O)c(c2)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C25H22O6/c1-27-19-8-4-16(5-9-19)15-30-20-10-6-18-12-21(25(26)31-23(18)14-20)17-7-11-22(28-2)24(13-17)29-3/h4-14H,15H2,1-3H3
• InChIKey: IHVHHEMBJCPIKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethoxyphenyl)-7-[(4-methoxyphenyl)methoxy]-2H-chromen-2-one
• IUPAC Traditional name: 3-(3,4-dimethoxyphenyl)-7-[(4-methoxyphenyl)methoxy]chromen-2-one

Database IDs

• PubChem SID: 164265683
• PubChem CID: 1787621

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.5452356
• LogD (pH = 7.4): 4.5452356
• Log P: 4.5452356
• Molar Refractivity: 116.4661 cm^3
• Polarizability: 45.015522 Å^3
• Polar Surface Area: 63.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds