6,7-diethoxy-1-(4-ethoxyphenyl)-3,4-dihydro-1H-2-benzopyran-3-one

• ChemBase ID: 193709
• Molecular Formular: C21H24O5
• Molecular Mass: 356.41226
• Monoisotopic Mass: 356.16237387
• SMILES: c12c(cc(c(c2)OCC)OCC)CC(=O)OC1c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)C1OC(=O)Cc2c1cc(OCC)c(c2)OCC
• InChI: InChI=1S/C21H24O5/c1-4-23-16-9-7-14(8-10-16)21-17-13-19(25-6-3)18(24-5-2)11-15(17)12-20(22)26-21/h7-11,13,21H,4-6,12H2,1-3H3
• InChIKey: BPHLGCOZBZELGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-diethoxy-1-(4-ethoxyphenyl)-3,4-dihydro-1H-2-benzopyran-3-one
• IUPAC Traditional name: 6,7-diethoxy-1-(4-ethoxyphenyl)-1,4-dihydro-2-benzopyran-3-one

Database IDs

• PubChem SID: 164249619
• PubChem CID: 3761836

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.8897657
• LogD (pH = 7.4): 3.8897657
• Log P: 3.8897657
• Molar Refractivity: 98.6075 cm^3
• Polarizability: 38.546535 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds