3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-7-[(4-methoxyphenyl)methoxy]-2-methyl-4H-chromen-4-one

• ChemBase ID: 193780
• Molecular Formular: C28H26O6
• Molecular Mass: 458.50244
• Monoisotopic Mass: 458.17293855
• SMILES: c1(c(=O)c2c(oc1C)cc(c(c2)CC)OCc1ccc(cc1)OC)c1cc2c(OCCO2)cc1
• Canonical SMILES: COc1ccc(cc1)COc1cc2oc(C)c(c(=O)c2cc1CC)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C28H26O6/c1-4-19-13-22-25(15-24(19)33-16-18-5-8-21(30-3)9-6-18)34-17(2)27(28(22)29)20-7-10-23-26(14-20)32-12-11-31-23/h5-10,13-15H,4,11-12,16H2,1-3H3
• InChIKey: LJACECDJFYNMFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-7-[(4-methoxyphenyl)methoxy]-2-methyl-4H-chromen-4-one
• IUPAC Traditional name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-7-[(4-methoxyphenyl)methoxy]-2-methylchromen-4-one

Database IDs

• PubChem SID: 164249690
• PubChem CID: 1426249

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 5.419894
• LogD (pH = 7.4): 5.419894
• Log P: 5.419894
• Molar Refractivity: 129.6979 cm^3
• Polarizability: 49.6446 Å^3
• Polar Surface Area: 63.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds