3-benzoyl-2-oxo-2H-chromen-7-yl acetate

• ChemBase ID: 187284
• Molecular Formular: C18H12O5
• Molecular Mass: 308.28488
• Monoisotopic Mass: 308.06847348
• SMILES: c1(c(=O)oc2c(c1)ccc(c2)OC(=O)C)C(=O)c1ccccc1
• Canonical SMILES: CC(=O)Oc1ccc2c(c1)oc(=O)c(c2)C(=O)c1ccccc1
• InChI: InChI=1S/C18H12O5/c1-11(19)22-14-8-7-13-9-15(18(21)23-16(13)10-14)17(20)12-5-3-2-4-6-12/h2-10H,1H3
• InChIKey: RRFHOFMFWAZHPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzoyl-2-oxo-2H-chromen-7-yl acetate
• IUPAC Traditional name: 3-benzoyl-2-oxochromen-7-yl acetate

Database IDs

• PubChem SID: 164243194
• PubChem CID: 854506

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7321026
• LogD (pH = 7.4): 2.7321026
• Log P: 2.7321026
• Molar Refractivity: 82.5724 cm^3
• Polarizability: 31.623045 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds