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

• ChemBase ID: 119763
• Molecular Formular: C16H18O5
• Molecular Mass: 290.31112
• Monoisotopic Mass: 290.11542368
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OC
• InChI: InChI=1S/C16H18O5/c1-4-20-15(17)8-7-13-10(2)12-6-5-11(19-3)9-14(12)21-16(13)18/h5-6,9H,4,7-8H2,1-3H3
• InChIKey: QOTUQJIVMVIAPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107901
• PubChem CID: 907653

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.392231
• LogD (pH = 7.4): 2.392231
• Log P: 2.392231
• Molar Refractivity: 77.036 cm^3
• Polarizability: 30.05186 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