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

• ChemBase ID: 191507
• Molecular Formular: C25H26O7
• Molecular Mass: 438.46974
• Monoisotopic Mass: 438.16785317
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)c1ccc(cc1)OC)C)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)OCC(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C25H26O7/c1-5-30-23(27)13-11-20-15(2)19-10-12-22(16(3)24(19)32-25(20)28)31-14-21(26)17-6-8-18(29-4)9-7-17/h6-10,12H,5,11,13-14H2,1-4H3
• InChIKey: BJSOUWAGKQSPRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247417
• PubChem CID: 2185526

CALCULATED PROPERTIES

• Acid pKa: 16.87133
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.9802034
• LogD (pH = 7.4): 3.9802034
• Log P: 3.9802034
• Molar Refractivity: 118.4421 cm^3
• Polarizability: 45.82121 Å^3
• Polar Surface Area: 88.13 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds