1-[5-(2,4-dichlorophenyl)furan-2-yl]-2-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}ethan-1-one

• ChemBase ID: 201127
• Molecular Formular: C24H21Cl2NO5
• Molecular Mass: 474.33324
• Monoisotopic Mass: 473.07967814
• SMILES: c12C(CC(=O)c3oc(c4c(cc(cc4)Cl)Cl)cc3)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)c2ccc(o2)c2ccc(cc2Cl)Cl)C)cc2c1OCO2
• InChI: InChI=1S/C24H21Cl2NO5/c1-27-8-7-13-9-21-23(31-12-30-21)24(29-2)22(13)17(27)11-18(28)20-6-5-19(32-20)15-4-3-14(25)10-16(15)26/h3-6,9-10,17H,7-8,11-12H2,1-2H3
• InChIKey: MBWGGSBRJOXDLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(2,4-dichlorophenyl)furan-2-yl]-2-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}ethan-1-one
• IUPAC Traditional name: 1-[5-(2,4-dichlorophenyl)furan-2-yl]-2-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}ethanone

Database IDs

• PubChem SID: 164257037
• PubChem CID: 3765238

CALCULATED PROPERTIES

• Acid pKa: 13.727261
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.6975343
• LogD (pH = 7.4): 4.727081
• Log P: 4.784658
• Molar Refractivity: 121.4259 cm^3
• Polarizability: 48.32382 Å^3
• Polar Surface Area: 61.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds