ethyl 3-{7-[(6-chloro-2H-1,3-benzodioxol-5-yl)methoxy]-4,8-dimethyl-2-oxo-2H-chromen-3-yl}propanoate

• ChemBase ID: 197066
• Molecular Formular: C24H23ClO7
• Molecular Mass: 458.88822
• Monoisotopic Mass: 458.11323076
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCc1c(cc2c(c1)OCO2)Cl)C)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)OCc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C24H23ClO7/c1-4-28-22(26)8-6-17-13(2)16-5-7-19(14(3)23(16)32-24(17)27)29-11-15-9-20-21(10-18(15)25)31-12-30-20/h5,7,9-10H,4,6,8,11-12H2,1-3H3
• InChIKey: YVRRWAUEHHPXJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-{7-[(6-chloro-2H-1,3-benzodioxol-5-yl)methoxy]-4,8-dimethyl-2-oxo-2H-chromen-3-yl}propanoate
• IUPAC Traditional name: ethyl 3-{7-[(6-chloro-2H-1,3-benzodioxol-5-yl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl}propanoate

Database IDs

• PubChem SID: 164252976
• PubChem CID: 1750287

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.8574038
• LogD (pH = 7.4): 4.8574038
• Log P: 4.8574038
• Molar Refractivity: 117.2615 cm^3
• Polarizability: 45.78857 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds