methyl 2-(7-methoxy-2-oxo-2H-chromen-4-yl)-3-phenylpropanoate

• ChemBase ID: 219994
• Molecular Formular: C20H18O5
• Molecular Mass: 338.35392
• Monoisotopic Mass: 338.11542368
• SMILES: c1(c2c(oc(=O)c1)cc(cc2)OC)C(C(=O)OC)Cc1ccccc1
• Canonical SMILES: COC(=O)C(c1cc(=O)oc2c1ccc(c2)OC)Cc1ccccc1
• InChI: InChI=1S/C20H18O5/c1-23-14-8-9-15-16(12-19(21)25-18(15)11-14)17(20(22)24-2)10-13-6-4-3-5-7-13/h3-9,11-12,17H,10H2,1-2H3
• InChIKey: YHCDGNNGGJNAJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(7-methoxy-2-oxo-2H-chromen-4-yl)-3-phenylpropanoate
• IUPAC Traditional name: methyl 2-(7-methoxy-2-oxochromen-4-yl)-3-phenylpropanoate

Database IDs

• PubChem SID: 164275904
• PubChem CID: 17571859

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3166628
• LogD (pH = 7.4): 3.3166628
• Log P: 3.3166628
• Molar Refractivity: 92.5998 cm^3
• Polarizability: 35.942062 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