N'1-{4-[(6,7-dimethoxyquinolin-4-yl)oxy]phenyl}-N'1-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

• ChemBase ID: 795853
• Molecular Formular: C28H24FN3O5
• Molecular Mass: 501.5056632
• Monoisotopic Mass: 501.1699991
• SMILES: C1(CC1)(C(=O)N(c1ccc(cc1)F)c1ccc(cc1)Oc1c2c(cc(c(c2)OC)OC)ncc1)C(=O)N
• Canonical SMILES: COc1cc2c(ccnc2cc1OC)Oc1ccc(cc1)N(C(=O)C1(CC1)C(=O)N)c1ccc(cc1)F
• InChI: InChI=1S/C28H24FN3O5/c1-35-24-15-21-22(16-25(24)36-2)31-14-11-23(21)37-20-9-7-19(8-10-20)32(18-5-3-17(29)4-6-18)27(34)28(12-13-28)26(30)33/h3-11,14-16H,12-13H2,1-2H3,(H2,30,33)
• InChIKey: UXJDYCVBZLEFIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'1-{4-[(6,7-dimethoxyquinolin-4-yl)oxy]phenyl}-N'1-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• IUPAC Traditional name: N'1-{4-[(6,7-dimethoxyquinolin-4-yl)oxy]phenyl}-N'1-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• Synonyms: N-(4-(6,7-dimethoxyquinolin-4-yloxy)phenyl)-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

Database IDs

• CAS Number: 849217-68-1

CALCULATED PROPERTIES

• Acid pKa: 14.701156
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.443486
• LogD (pH = 7.4): 3.9260964
• Log P: 3.9388425
• Molar Refractivity: 132.559 cm^3
• Polarizability: 52.423866 Å^3
• Polar Surface Area: 103.98 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%