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

• ChemBase ID: 182046
• Molecular Formular: C17H12O4
• Molecular Mass: 280.27478
• Monoisotopic Mass: 280.07355886
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)C)cc2)c1ccccc1
• Canonical SMILES: CC(=O)Oc1ccc2c(c1)occ(c2=O)c1ccccc1
• InChI: InChI=1S/C17H12O4/c1-11(18)21-13-7-8-14-16(9-13)20-10-15(17(14)19)12-5-3-2-4-6-12/h2-10H,1H3
• InChIKey: WFVAMCNYBITPBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237956
• PubChem CID: 746449

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9448292
• LogD (pH = 7.4): 2.9448292
• Log P: 2.9448292
• Molar Refractivity: 76.8726 cm^3
• Polarizability: 29.69284 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds