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

• ChemBase ID: 183190
• Molecular Formular: C18H16O3
• Molecular Mass: 280.31784
• Monoisotopic Mass: 280.10994437
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OCC)C)c1ccccc1
• Canonical SMILES: CCOc1cc(C)cc2c1c(cc(=O)o2)c1ccccc1
• InChI: InChI=1S/C18H16O3/c1-3-20-15-9-12(2)10-16-18(15)14(11-17(19)21-16)13-7-5-4-6-8-13/h4-11H,3H2,1-2H3
• InChIKey: VYLAZODFNCTAOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethoxy-7-methyl-4-phenyl-2H-chromen-2-one
• IUPAC Traditional name: 5-ethoxy-7-methyl-4-phenylchromen-2-one

Database IDs

• PubChem SID: 164239100
• PubChem CID: 2891848

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9291162
• LogD (pH = 7.4): 3.9291162
• Log P: 3.9291162
• Molar Refractivity: 91.3543 cm^3
• Polarizability: 31.410484 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