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

• ChemBase ID: 193547
• Molecular Formular: C29H26O5
• Molecular Mass: 454.51374
• Monoisotopic Mass: 454.17802393
• SMILES: c1(c(=O)c2c(oc1C)cc(c(c2)CC)OCc1ccc(C=C)cc1)c1cc2c(OCCO2)cc1
• Canonical SMILES: C=Cc1ccc(cc1)COc1cc2oc(C)c(c(=O)c2cc1CC)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C29H26O5/c1-4-19-6-8-20(9-7-19)17-33-25-16-26-23(14-21(25)5-2)29(30)28(18(3)34-26)22-10-11-24-27(15-22)32-13-12-31-24/h4,6-11,14-16H,1,5,12-13,17H2,2-3H3
• InChIKey: XBILSJIEGUKARG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249457
• PubChem CID: 1796204

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 6.3142676
• LogD (pH = 7.4): 6.3142676
• Log P: 6.3142676
• Molar Refractivity: 132.921 cm^3
• Polarizability: 50.645824 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds