methyl 2-{[3-(4-chlorophenyl)-4-oxo-4H-chromen-7-yl]oxy}acetate

• ChemBase ID: 189685
• Molecular Formular: C18H13ClO5
• Molecular Mass: 344.74582
• Monoisotopic Mass: 344.0451512
• SMILES: c1(c(=O)c2c(oc1)cc(OCC(=O)OC)cc2)c1ccc(cc1)Cl
• Canonical SMILES: COC(=O)COc1ccc2c(c1)occ(c2=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C18H13ClO5/c1-22-17(20)10-23-13-6-7-14-16(8-13)24-9-15(18(14)21)11-2-4-12(19)5-3-11/h2-9H,10H2,1H3
• InChIKey: FZKKAUOAMIZNIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[3-(4-chlorophenyl)-4-oxo-4H-chromen-7-yl]oxy}acetate
• IUPAC Traditional name: methyl 2-{[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxy}acetate

Database IDs

• PubChem SID: 164245595
• PubChem CID: 718614

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.407819
• LogD (pH = 7.4): 3.407819
• Log P: 3.407819
• Molar Refractivity: 87.8619 cm^3
• Polarizability: 34.142765 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds