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

• ChemBase ID: 197523
• Molecular Formular: C23H21ClO7
• Molecular Mass: 444.86164
• Monoisotopic Mass: 444.09758069
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1c(cc2c(c1)OCO2)Cl)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OCc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C23H21ClO7/c1-3-27-22(25)7-6-17-13(2)16-5-4-15(9-19(16)31-23(17)26)28-11-14-8-20-21(10-18(14)24)30-12-29-20/h4-5,8-10H,3,6-7,11-12H2,1-2H3
• InChIKey: BORHJIRIUKJFMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253433
• PubChem CID: 1751258

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.343982
• LogD (pH = 7.4): 4.343982
• Log P: 4.343982
• Molar Refractivity: 112.2203 cm^3
• Polarizability: 44.029266 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