methyl 2-{[4-(4-methoxyphenyl)-2-oxo-2H-chromen-7-yl]oxy}propanoate

• ChemBase ID: 190694
• Molecular Formular: C20H18O6
• Molecular Mass: 354.35332
• Monoisotopic Mass: 354.1103383
• SMILES: c1(c2c(oc(=O)c1)cc(OC(C(=O)OC)C)cc2)c1ccc(cc1)OC
• Canonical SMILES: COC(=O)C(Oc1ccc2c(c1)oc(=O)cc2c1ccc(cc1)OC)C
• InChI: InChI=1S/C20H18O6/c1-12(20(22)24-3)25-15-8-9-16-17(11-19(21)26-18(16)10-15)13-4-6-14(23-2)7-5-13/h4-12H,1-3H3
• InChIKey: FCYSHOMZABROHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246604
• PubChem CID: 3502884

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0938573
• LogD (pH = 7.4): 3.0938573
• Log P: 3.0938573
• Molar Refractivity: 103.3753 cm^3
• Polarizability: 36.625393 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds