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

• ChemBase ID: 195178
• Molecular Formular: C21H20O5
• Molecular Mass: 352.3805
• Monoisotopic Mass: 352.13107374
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1ccc(cc1)C)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)OCc1ccc(cc1)C
• InChI: InChI=1S/C21H20O5/c1-13-4-6-15(7-5-13)12-25-16-8-9-17-14(2)18(11-20(22)24-3)21(23)26-19(17)10-16/h4-10H,11-12H2,1-3H3
• InChIKey: QLLZFDXHMLZVNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251088
• PubChem CID: 1798847

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.828749
• LogD (pH = 7.4): 3.828749
• Log P: 3.828749
• Molar Refractivity: 97.3402 cm^3
• Polarizability: 37.70113 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