4-methyl-7-(2-phenylethoxy)-2H-chromen-2-one

• ChemBase ID: 186249
• Molecular Formular: C18H16O3
• Molecular Mass: 280.31784
• Monoisotopic Mass: 280.10994437
• SMILES: c12oc(=O)cc(c1ccc(c2)OCCc1ccccc1)C
• Canonical SMILES: O=c1cc(C)c2c(o1)cc(cc2)OCCc1ccccc1
• InChI: InChI=1S/C18H16O3/c1-13-11-18(19)21-17-12-15(7-8-16(13)17)20-10-9-14-5-3-2-4-6-14/h2-8,11-12H,9-10H2,1H3
• InChIKey: HKODOUVMSMKVQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-7-(2-phenylethoxy)-2H-chromen-2-one
• IUPAC Traditional name: 4-methyl-7-(2-phenylethoxy)chromen-2-one

Database IDs

• PubChem SID: 164242159
• PubChem CID: 854709

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9382172
• LogD (pH = 7.4): 3.9382172
• Log P: 3.9382172
• Molar Refractivity: 81.6614 cm^3
• Polarizability: 31.417576 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds