7-(benzyloxy)-4,8-dimethyl-2H-chromen-2-one

• ChemBase ID: 185890
• Molecular Formular: C18H16O3
• Molecular Mass: 280.31784
• Monoisotopic Mass: 280.10994437
• SMILES: c12c(c(cc(=O)o1)C)ccc(c2C)OCc1ccccc1
• Canonical SMILES: O=c1cc(C)c2c(o1)c(C)c(cc2)OCc1ccccc1
• InChI: InChI=1S/C18H16O3/c1-12-10-17(19)21-18-13(2)16(9-8-15(12)18)20-11-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3
• InChIKey: NGQVKOSUZVAPAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(benzyloxy)-4,8-dimethyl-2H-chromen-2-one
• IUPAC Traditional name: 7-(benzyloxy)-4,8-dimethylchromen-2-one

Database IDs

• PubChem SID: 164241800
• PubChem CID: 879344

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.1629777
• LogD (pH = 7.4): 4.1629777
• Log P: 4.1629777
• Molar Refractivity: 81.9476 cm^3
• Polarizability: 31.41549 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