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

• ChemBase ID: 197081
• Molecular Formular: C22H21ClO5
• Molecular Mass: 400.85214
• Monoisotopic Mass: 400.10775145
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1c(Cl)cccc1)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OCc1ccccc1Cl
• InChI: InChI=1S/C22H21ClO5/c1-3-26-21(24)11-10-18-14(2)17-9-8-16(12-20(17)28-22(18)25)27-13-15-6-4-5-7-19(15)23/h4-9,12H,3,10-11,13H2,1-2H3
• InChIKey: GOZNMJUJJBROGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252991
• PubChem CID: 2956314

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.720749
• LogD (pH = 7.4): 4.720749
• Log P: 4.720749
• Molar Refractivity: 106.4534 cm^3
• Polarizability: 41.504555 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds