ethyl 3-{4,8-dimethyl-7-[(2-methylphenyl)methoxy]-2-oxo-2H-chromen-3-yl}propanoate

• ChemBase ID: 197173
• Molecular Formular: C24H26O5
• Molecular Mass: 394.46024
• Monoisotopic Mass: 394.17802393
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCc1c(C)cccc1)C)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)OCc1ccccc1C
• InChI: InChI=1S/C24H26O5/c1-5-27-22(25)13-11-20-16(3)19-10-12-21(17(4)23(19)29-24(20)26)28-14-18-9-7-6-8-15(18)2/h6-10,12H,5,11,13-14H2,1-4H3
• InChIKey: VYMKJMZDPCBLCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-{4,8-dimethyl-7-[(2-methylphenyl)methoxy]-2-oxo-2H-chromen-3-yl}propanoate
• IUPAC Traditional name: ethyl 3-{4,8-dimethyl-7-[(2-methylphenyl)methoxy]-2-oxochromen-3-yl}propanoate

Database IDs

• PubChem SID: 164253083
• PubChem CID: 1750556

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.143547
• LogD (pH = 7.4): 5.143547
• Log P: 5.143547
• Molar Refractivity: 111.731 cm^3
• Polarizability: 43.14832 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds