ethyl 3-{7-[(2,5-dimethylphenyl)methoxy]-4,8-dimethyl-2-oxo-2H-chromen-3-yl}propanoate

• ChemBase ID: 197172
• Molecular Formular: C25H28O5
• Molecular Mass: 408.48682
• Monoisotopic Mass: 408.193674
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCc1c(ccc(c1)C)C)C)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)OCc1cc(C)ccc1C
• InChI: InChI=1S/C25H28O5/c1-6-28-23(26)12-10-21-17(4)20-9-11-22(18(5)24(20)30-25(21)27)29-14-19-13-15(2)7-8-16(19)3/h7-9,11,13H,6,10,12,14H2,1-5H3
• InChIKey: FFFCPZUZDVTZDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-{7-[(2,5-dimethylphenyl)methoxy]-4,8-dimethyl-2-oxo-2H-chromen-3-yl}propanoate
• IUPAC Traditional name: ethyl 3-{7-[(2,5-dimethylphenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl}propanoate

Database IDs

• PubChem SID: 164253082
• PubChem CID: 1750552

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.656968
• LogD (pH = 7.4): 5.656968
• Log P: 5.656968
• Molar Refractivity: 116.7722 cm^3
• Polarizability: 44.912014 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