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

• ChemBase ID: 196862
• Molecular Formular: C23H24O5
• Molecular Mass: 380.43366
• Monoisotopic Mass: 380.16237387
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1ccc(cc1)C)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OCc1ccc(cc1)C
• InChI: InChI=1S/C23H24O5/c1-4-26-22(24)12-11-20-16(3)19-10-9-18(13-21(19)28-23(20)25)27-14-17-7-5-15(2)6-8-17/h5-10,13H,4,11-12,14H2,1-3H3
• InChIKey: BNJZEYIZHZUXCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252772
• PubChem CID: 1749793

CALCULATED PROPERTIES

• Log P: 4.6301255
• Molar Refractivity: 106.6898 cm^3
• Polarizability: 41.38181 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.6301255
• LogD (pH = 7.4): 4.6301255

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds