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

• ChemBase ID: 196141
• Molecular Formular: C22H20Cl2O5
• Molecular Mass: 435.2972
• Monoisotopic Mass: 434.0687791
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1cc(c(cc1)Cl)Cl)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OCc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C22H20Cl2O5/c1-3-27-21(25)9-7-17-13(2)16-6-5-15(11-20(16)29-22(17)26)28-12-14-4-8-18(23)19(24)10-14/h4-6,8,10-11H,3,7,9,12H2,1-2H3
• InChIKey: UBSWVZZTGHOAIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252051
• PubChem CID: 1800174

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.3247933
• LogD (pH = 7.4): 5.3247933
• Log P: 5.3247933
• Molar Refractivity: 111.2582 cm^3
• Polarizability: 43.43286 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