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

• ChemBase ID: 193650
• Molecular Formular: C29H28O6
• Molecular Mass: 472.52902
• Monoisotopic Mass: 472.18858862
• SMILES: c1(c(=O)c2c(oc1C)cc(c(c2)CCC)OCc1ccc(cc1)OC)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCCc1cc2c(cc1OCc1ccc(cc1)OC)oc(c(c2=O)c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C29H28O6/c1-4-5-20-14-23-26(16-25(20)34-17-19-6-9-22(31-3)10-7-19)35-18(2)28(29(23)30)21-8-11-24-27(15-21)33-13-12-32-24/h6-11,14-16H,4-5,12-13,17H2,1-3H3
• InChIKey: OSNWIRNJTREKSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249560
• PubChem CID: 1599191

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 5.864463
• LogD (pH = 7.4): 5.864463
• Log P: 5.864463
• Molar Refractivity: 134.2989 cm^3
• Polarizability: 51.4856 Å^3
• Polar Surface Area: 63.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds