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

• ChemBase ID: 195962
• Molecular Formular: C24H26O5
• Molecular Mass: 394.46024
• Monoisotopic Mass: 394.17802393
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1cc(cc(c1)C)C)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OCc1cc(C)cc(c1)C
• InChI: InChI=1S/C24H26O5/c1-5-27-23(25)9-8-21-17(4)20-7-6-19(13-22(20)29-24(21)26)28-14-18-11-15(2)10-16(3)12-18/h6-7,10-13H,5,8-9,14H2,1-4H3
• InChIKey: FZNYMSLQISAHKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251872
• PubChem CID: 1799756

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: 43.145725 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