1-{5-[2-chloro-5-(trifluoromethyl)phenyl]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: 195212
• Molecular Formular: C25H21ClF3NO5
• Molecular Mass: 507.8861496
• Monoisotopic Mass: 507.10603512
• SMILES: c12C(CC(=O)c3oc(c4cc(C(F)(F)F)ccc4Cl)cc3)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)c2ccc(o2)c2cc(ccc2Cl)C(F)(F)F)C)cc2c1OCO2
• InChI: InChI=1S/C25H21ClF3NO5/c1-30-8-7-13-9-21-23(34-12-33-21)24(32-2)22(13)17(30)11-18(31)20-6-5-19(35-20)15-10-14(25(27,28)29)3-4-16(15)26/h3-6,9-10,17H,7-8,11-12H2,1-2H3
• InChIKey: UTDMXNHYXWCBLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-[2-chloro-5-(trifluoromethyl)phenyl]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-chloro-5-(trifluoromethyl)phenyl]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: 164251122
• PubChem CID: 3347322

CALCULATED PROPERTIES

• Acid pKa: 13.720572
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.9723663
• LogD (pH = 7.4): 5.0010242
• Log P: 5.0584617
• Molar Refractivity: 122.5948 cm^3
• Polarizability: 47.52191 Å^3
• Polar Surface Area: 61.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds