ethyl 3-{7-[2-(4-chlorophenyl)-2-oxoethoxy]-4-methyl-2-oxo-2H-chromen-3-yl}propanoate

• ChemBase ID: 193481
• Molecular Formular: C23H21ClO6
• Molecular Mass: 428.86224
• Monoisotopic Mass: 428.10266607
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=O)c1ccc(cc1)Cl)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OCC(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C23H21ClO6/c1-3-28-22(26)11-10-19-14(2)18-9-8-17(12-21(18)30-23(19)27)29-13-20(25)15-4-6-16(24)7-5-15/h4-9,12H,3,10-11,13H2,1-2H3
• InChIKey: IEHGBUXVRBNENJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249391
• PubChem CID: 1309873

CALCULATED PROPERTIES

• Acid pKa: 16.645176
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.228498
• LogD (pH = 7.4): 4.228498
• Log P: 4.228498
• Molar Refractivity: 111.7425 cm^3
• Polarizability: 43.42581 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds