3-(4-chlorophenoxy)-4-oxo-4H-chromen-7-yl acetate

• ChemBase ID: 183964
• Molecular Formular: C17H11ClO5
• Molecular Mass: 330.71924
• Monoisotopic Mass: 330.02950113
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)C)cc2)Oc1ccc(Cl)cc1
• Canonical SMILES: CC(=O)Oc1ccc2c(c1)occ(c2=O)Oc1ccc(cc1)Cl
• InChI: InChI=1S/C17H11ClO5/c1-10(19)22-13-6-7-14-15(8-13)21-9-16(17(14)20)23-12-4-2-11(18)3-5-12/h2-9H,1H3
• InChIKey: QCOTUFUZJRIASD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenoxy)-4-oxo-4H-chromen-7-yl acetate
• IUPAC Traditional name: 3-(4-chlorophenoxy)-4-oxochromen-7-yl acetate

Database IDs

• PubChem SID: 164239874
• PubChem CID: 740732

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4378145
• LogD (pH = 7.4): 3.4378145
• Log P: 3.4378145
• Molar Refractivity: 83.4526 cm^3
• Polarizability: 32.217728 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds