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

• ChemBase ID: 197274
• Molecular Formular: C23H22Cl2O5
• Molecular Mass: 449.32378
• Monoisotopic Mass: 448.08442916
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCc1cc(c(cc1)Cl)Cl)C)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)OCc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C23H22Cl2O5/c1-4-28-21(26)10-7-17-13(2)16-6-9-20(14(3)22(16)30-23(17)27)29-12-15-5-8-18(24)19(25)11-15/h5-6,8-9,11H,4,7,10,12H2,1-3H3
• InChIKey: MLVVVIFUHRAJCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253184
• PubChem CID: 1750783

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.838215
• LogD (pH = 7.4): 5.838215
• Log P: 5.838215
• Molar Refractivity: 116.2994 cm^3
• Polarizability: 45.19358 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