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

• ChemBase ID: 193597
• Molecular Formular: C26H24O6
• Molecular Mass: 432.46516
• Monoisotopic Mass: 432.15728849
• SMILES: c1(c(=O)c2c(oc1C)cc(OCc1cc(OC)ccc1)cc2)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cccc(c1)COc1ccc2c(c1)oc(c(c2=O)c1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C26H24O6/c1-16-25(18-8-11-22(29-3)24(13-18)30-4)26(27)21-10-9-20(14-23(21)32-16)31-15-17-6-5-7-19(12-17)28-2/h5-14H,15H2,1-4H3
• InChIKey: ZRRQFSMXBMTEIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249507
• PubChem CID: 1426756

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.633429
• LogD (pH = 7.4): 4.633429
• Log P: 4.633429
• Molar Refractivity: 122.0247 cm^3
• Polarizability: 46.767803 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