3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl 2-methylpropanoate

• ChemBase ID: 201251
• Molecular Formular: C20H18O5
• Molecular Mass: 338.35392
• Monoisotopic Mass: 338.11542368
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)C(C)C)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1coc2c(c1=O)ccc(c2)OC(=O)C(C)C
• InChI: InChI=1S/C20H18O5/c1-12(2)20(22)25-15-8-9-16-18(10-15)24-11-17(19(16)21)13-4-6-14(23-3)7-5-13/h4-12H,1-3H3
• InChIKey: JXPOUDKBFQQTLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl 2-methylpropanoate
• IUPAC Traditional name: 3-(4-methoxyphenyl)-4-oxochromen-7-yl 2-methylpropanoate

Database IDs

• PubChem SID: 164257161
• PubChem CID: 908788

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.03068
• LogD (pH = 7.4): 4.03068
• Log P: 4.03068
• Molar Refractivity: 92.5372 cm^3
• Polarizability: 35.8965 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