2-methyl-4-oxo-3-phenyl-4H-chromen-7-yl acetate

• ChemBase ID: 184077
• Molecular Formular: C18H14O4
• Molecular Mass: 294.30136
• Monoisotopic Mass: 294.08920893
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(=O)C)cc2)c1ccccc1
• Canonical SMILES: CC(=O)Oc1ccc2c(c1)oc(c(c2=O)c1ccccc1)C
• InChI: InChI=1S/C18H14O4/c1-11-17(13-6-4-3-5-7-13)18(20)15-9-8-14(22-12(2)19)10-16(15)21-11/h3-10H,1-2H3
• InChIKey: DPIAJERHFDBLPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-oxo-3-phenyl-4H-chromen-7-yl acetate
• IUPAC Traditional name: 2-methyl-4-oxo-3-phenylchromen-7-yl acetate

Database IDs

• PubChem SID: 164239987
• PubChem CID: 268208

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.146902
• LogD (pH = 7.4): 3.146902
• Log P: 3.146902
• Molar Refractivity: 82.6917 cm^3
• Polarizability: 31.532803 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds