3-(4-chlorophenoxy)-2-methyl-4-oxo-4H-chromen-7-yl acetate

• ChemBase ID: 183860
• Molecular Formular: C18H13ClO5
• Molecular Mass: 344.74582
• Monoisotopic Mass: 344.0451512
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(=O)C)cc2)Oc1ccc(Cl)cc1
• Canonical SMILES: CC(=O)Oc1ccc2c(c1)oc(c(c2=O)Oc1ccc(cc1)Cl)C
• InChI: InChI=1S/C18H13ClO5/c1-10-18(24-13-5-3-12(19)4-6-13)17(21)15-8-7-14(23-11(2)20)9-16(15)22-10/h3-9H,1-2H3
• InChIKey: RHILJJYQHLUIJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenoxy)-2-methyl-4-oxo-4H-chromen-7-yl acetate
• IUPAC Traditional name: 3-(4-chlorophenoxy)-2-methyl-4-oxochromen-7-yl acetate

Database IDs

• PubChem SID: 164239770
• PubChem CID: 736934

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.639887
• LogD (pH = 7.4): 3.639887
• Log P: 3.639887
• Molar Refractivity: 89.2717 cm^3
• Polarizability: 34.048943 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