7-ethoxy-2-methyl-3-phenyl-4H-chromen-4-one

• ChemBase ID: 199410
• Molecular Formular: C18H16O3
• Molecular Mass: 280.31784
• Monoisotopic Mass: 280.10994437
• SMILES: c1(c(=O)c2c(oc1C)cc(cc2)OCC)c1ccccc1
• Canonical SMILES: CCOc1ccc2c(c1)oc(c(c2=O)c1ccccc1)C
• InChI: InChI=1S/C18H16O3/c1-3-20-14-9-10-15-16(11-14)21-12(2)17(18(15)19)13-7-5-4-6-8-13/h4-11H,3H2,1-2H3
• InChIKey: KQMZLYFEPUYWEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-ethoxy-2-methyl-3-phenyl-4H-chromen-4-one
• IUPAC Traditional name: 7-ethoxy-2-methyl-3-phenylchromen-4-one

Database IDs

• PubChem SID: 164255320
• PubChem CID: 746400

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7387776
• LogD (pH = 7.4): 3.7387776
• Log P: 3.7387776
• Molar Refractivity: 82.7711 cm^3
• Polarizability: 31.47125 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds