methyl 2-{7-[(3,4-dichlorophenyl)methoxy]-4-methyl-2-oxo-2H-chromen-3-yl}acetate

• ChemBase ID: 197830
• Molecular Formular: C20H16Cl2O5
• Molecular Mass: 407.24404
• Monoisotopic Mass: 406.03747897
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1cc(c(cc1)Cl)Cl)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)OCc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C20H16Cl2O5/c1-11-14-5-4-13(26-10-12-3-6-16(21)17(22)7-12)8-18(14)27-20(24)15(11)9-19(23)25-2/h3-8H,9-10H2,1-2H3
• InChIKey: KDUGNDDVNPEJFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253740
• PubChem CID: 1290092

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.523417
• LogD (pH = 7.4): 4.523417
• Log P: 4.523417
• Molar Refractivity: 101.9086 cm^3
• Polarizability: 39.769215 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds