6-ethyl-7-methoxy-3-phenyl-4H-chromen-4-one

• ChemBase ID: 181871
• Molecular Formular: C18H16O3
• Molecular Mass: 280.31784
• Monoisotopic Mass: 280.10994437
• SMILES: c1(c(=O)c2c(oc1)cc(c(c2)CC)OC)c1ccccc1
• Canonical SMILES: CCc1cc2c(cc1OC)occ(c2=O)c1ccccc1
• InChI: InChI=1S/C18H16O3/c1-3-12-9-14-17(10-16(12)20-2)21-11-15(18(14)19)13-7-5-4-6-8-13/h4-11H,3H2,1-2H3
• InChIKey: QKSHDVYZOLGMTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-7-methoxy-3-phenyl-4H-chromen-4-one
• IUPAC Traditional name: 6-ethyl-7-methoxy-3-phenylchromen-4-one

Database IDs

• PubChem SID: 164237781
• PubChem CID: 854550

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.137887
• LogD (pH = 7.4): 4.137887
• Log P: 4.137887
• Molar Refractivity: 81.8456 cm^3
• Polarizability: 31.393438 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