1-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;pentanedioic acid

C33H32FN3O9 — CID 175547685

About 1-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;pentanedioic acid

1-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;pentanedioic acid (PubChem CID 175547685) has the molecular formula C33H32FN3O9 and a molecular weight of 633.63 g/mol. Its IUPAC name is 1-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;pentanedioic acid.

Molecular Properties

• Compound Name: 1-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;pentanedioic acid
• PubChem CID: 175547685
• Molecular Formula: C33H32FN3O9
• Molecular Weight: 633.63 g/mol
• Exact Mass: 633.21
• IUPAC Name: 1-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;pentanedioic acid
• SMILES: COc1cc2nccc(Oc3ccc(N(C(=O)C4(C(N)=O)CC4)c4ccc(F)cc4)cc3)c2cc1OC.O=C(O)CCCC(=O)O
• InChI: InChI=1S/C28H24FN3O5.C5H8O4/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;6-4(7)2-1-3-5(8)9/h3-11,14-16H,12-13H2,1-2H3,(H2,30,33);1-3H2,(H,6,7)(H,8,9)
• InChIKey: AQRPANGTBGDMOZ-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 178.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.63
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;pentanedioic acid?

The IUPAC name of 1-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;pentanedioic acid (CID 175547685) is 1-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;pentanedioic acid.

What is the SMILES notation for 1-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;pentanedioic acid?

The canonical SMILES for 1-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;pentanedioic acid is COc1cc2nccc(Oc3ccc(N(C(=O)C4(C(N)=O)CC4)c4ccc(F)cc4)cc3)c2cc1OC.O=C(O)CCCC(=O)O.

What is the InChIKey of 1-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;pentanedioic acid?

The InChIKey is AQRPANGTBGDMOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN3O5.C5H8O4/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;6-4(7)2-1-3-5(8)9/h3-11,14-16H,12-13H2,1-2H3,(H2,30,33);1-3H2,(H,6,7)(H,8,9).

What are the key properties of 1-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;pentanedioic acid?

1-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;pentanedioic acid has a molecular weight of 633.63 g/mol, XLogP of 5.44, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;pentanedioic acid is sourced from PubChem (CID 175547685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).