3-(3,4-diethoxyphenyl)-2H-chromen-2-one

• ChemBase ID: 193966
• Molecular Formular: C19H18O4
• Molecular Mass: 310.34382
• Monoisotopic Mass: 310.12050906
• SMILES: c1(c(=O)oc2c(c1)cccc2)c1cc(c(cc1)OCC)OCC
• Canonical SMILES: CCOc1cc(ccc1OCC)c1cc2ccccc2oc1=O
• InChI: InChI=1S/C19H18O4/c1-3-21-17-10-9-13(12-18(17)22-4-2)15-11-14-7-5-6-8-16(14)23-19(15)20/h5-12H,3-4H2,1-2H3
• InChIKey: XLPKQVWKKUFLNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-diethoxyphenyl)-2H-chromen-2-one
• IUPAC Traditional name: 3-(3,4-diethoxyphenyl)chromen-2-one

Database IDs

• PubChem SID: 164249876
• PubChem CID: 5124215

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8497207
• LogD (pH = 7.4): 3.8497207
• Log P: 3.8497207
• Molar Refractivity: 88.4243 cm^3
• Polarizability: 34.073143 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds