7-(2-oxopropoxy)-3-phenyl-2H-chromen-2-one

• ChemBase ID: 223269
• Molecular Formular: C18H14O4
• Molecular Mass: 294.30136
• Monoisotopic Mass: 294.08920893
• SMILES: c1(=O)c(cc2c(o1)cc(OCC(=O)C)cc2)c1ccccc1
• Canonical SMILES: CC(=O)COc1ccc2c(c1)oc(=O)c(c2)c1ccccc1
• InChI: InChI=1S/C18H14O4/c1-12(19)11-21-15-8-7-14-9-16(13-5-3-2-4-6-13)18(20)22-17(14)10-15/h2-10H,11H2,1H3
• InChIKey: QRWTUBWNGMPQJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2-oxopropoxy)-3-phenyl-2H-chromen-2-one
• IUPAC Traditional name: 7-(2-oxopropoxy)-3-phenylchromen-2-one

Database IDs

• PubChem SID: 164279179
• PubChem CID: 1265303

CALCULATED PROPERTIES

• Acid pKa: 18.275204
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1013849
• LogD (pH = 7.4): 3.1013849
• Log P: 3.1013849
• Molar Refractivity: 82.0996 cm^3
• Polarizability: 31.626755 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds