methyl 4-({[3-(3-ethoxy-3-oxopropyl)-4,8-dimethyl-2-oxo-2H-chromen-7-yl]oxy}methyl)benzoate

• ChemBase ID: 197867
• Molecular Formular: C25H26O7
• Molecular Mass: 438.46974
• Monoisotopic Mass: 438.16785317
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCc1ccc(C(=O)OC)cc1)C)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)OCc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C25H26O7/c1-5-30-22(26)13-11-20-15(2)19-10-12-21(16(3)23(19)32-25(20)28)31-14-17-6-8-18(9-7-17)24(27)29-4/h6-10,12H,5,11,13-14H2,1-4H3
• InChIKey: FKRPFIXJSBLHNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-({[3-(3-ethoxy-3-oxopropyl)-4,8-dimethyl-2-oxo-2H-chromen-7-yl]oxy}methyl)benzoate
• IUPAC Traditional name: methyl 4-({[3-(3-ethoxy-3-oxopropyl)-4,8-dimethyl-2-oxochromen-7-yl]oxy}methyl)benzoate

Database IDs

• PubChem SID: 164253777
• PubChem CID: 1801789

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.6336026
• LogD (pH = 7.4): 4.6336026
• Log P: 4.6336026
• Molar Refractivity: 118.7151 cm^3
• Polarizability: 45.825375 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