6-chloro-2-oxo-4-phenyl-2H-chromen-7-yl acetate

• ChemBase ID: 183868
• Molecular Formular: C17H11ClO4
• Molecular Mass: 314.71984
• Monoisotopic Mass: 314.03458651
• SMILES: c1(c2c(oc(=O)c1)cc(c(c2)Cl)OC(=O)C)c1ccccc1
• Canonical SMILES: CC(=O)Oc1cc2oc(=O)cc(c2cc1Cl)c1ccccc1
• InChI: InChI=1S/C17H11ClO4/c1-10(19)21-16-9-15-13(7-14(16)18)12(8-17(20)22-15)11-5-3-2-4-6-11/h2-9H,1H3
• InChIKey: IXWMFHNZFWMSLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-oxo-4-phenyl-2H-chromen-7-yl acetate
• IUPAC Traditional name: 6-chloro-2-oxo-4-phenylchromen-7-yl acetate

Database IDs

• PubChem SID: 164239778
• PubChem CID: 5191084

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4278638
• LogD (pH = 7.4): 3.4278638
• Log P: 3.4278638
• Molar Refractivity: 91.0385 cm^3
• Polarizability: 31.616877 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds