ethyl 3-{7-[(2,5-dimethylphenyl)methoxy]-4-methyl-2-oxo-2H-chromen-3-yl}propanoate

• ChemBase ID: 198267
• Molecular Formular: C24H26O5
• Molecular Mass: 394.46024
• Monoisotopic Mass: 394.17802393
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1c(ccc(c1)C)C)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OCc1cc(C)ccc1C
• InChI: InChI=1S/C24H26O5/c1-5-27-23(25)11-10-21-17(4)20-9-8-19(13-22(20)29-24(21)26)28-14-18-12-15(2)6-7-16(18)3/h6-9,12-13H,5,10-11,14H2,1-4H3
• InChIKey: FPXOBYYFFGFKTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-{7-[(2,5-dimethylphenyl)methoxy]-4-methyl-2-oxo-2H-chromen-3-yl}propanoate
• IUPAC Traditional name: ethyl 3-{7-[(2,5-dimethylphenyl)methoxy]-4-methyl-2-oxochromen-3-yl}propanoate

Database IDs

• PubChem SID: 164254177
• PubChem CID: 1752800

CALCULATED PROPERTIES

• Log P: 5.143547
• Molar Refractivity: 111.731 cm^3
• Polarizability: 43.145683 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.143547
• LogD (pH = 7.4): 5.143547

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds