3-(2H-1,3-benzodioxol-5-yl)-6-ethyl-7-methoxy-2-methyl-4H-chromen-4-one

• ChemBase ID: 183701
• Molecular Formular: C20H18O5
• Molecular Mass: 338.35392
• Monoisotopic Mass: 338.11542368
• SMILES: c1(c(=O)c2c(oc1C)cc(c(c2)CC)OC)c1cc2c(OCO2)cc1
• Canonical SMILES: CCc1cc2c(cc1OC)oc(c(c2=O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C20H18O5/c1-4-12-7-14-17(9-16(12)22-3)25-11(2)19(20(14)21)13-5-6-15-18(8-13)24-10-23-15/h5-9H,4,10H2,1-3H3
• InChIKey: DDDONTSVHFXOQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-6-ethyl-7-methoxy-2-methyl-4H-chromen-4-one
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-6-ethyl-7-methoxy-2-methylchromen-4-one

Database IDs

• PubChem SID: 164239611
• PubChem CID: 740720

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.9631934
• LogD (pH = 7.4): 3.9631934
• Log P: 3.9631934
• Molar Refractivity: 93.4316 cm^3
• Polarizability: 35.700348 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds