2-[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-2-chlorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

C28H22ClFN4O5 — CID 175805258

IUPAC2-[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-2-chlorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILESCOc1cc2nccc(Oc3ccc(C4CC4(C(N)=O)C(=O)Nc4ccc(F)cc4)c(Cl)c3)c2cc1C(N)=O
InChIInChI=1S/C28H22ClFN4O5/c1-38-24-12-22-18(11-19(24)25(31)35)23(8-9-33-22)39-16-6-7-17(21(29)10-16)20-13-28(20,26(32)36)27(37)34-15-4-2-14(30)3-5-15/h2-12,20H,13H2,1H3,(H2,31,35)(H2,32,36)(H,34,37)
InChIKeyJKTNMUDKZZRWLS-UHFFFAOYSA-N
MW548.96 g/mol
LogP4.52
Rot. Bonds8

About 2-[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-2-chlorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

2-[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-2-chlorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 175805258) has the molecular formula C28H22ClFN4O5 and a molecular weight of 548.96 g/mol. Its IUPAC name is 2-[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-2-chlorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name2-[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-2-chlorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
PubChem CID175805258
Molecular FormulaC28H22ClFN4O5
Molecular Weight548.96 g/mol
Exact Mass548.13
IUPAC Name2-[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-2-chlorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILESCOc1cc2nccc(Oc3ccc(C4CC4(C(N)=O)C(=O)Nc4ccc(F)cc4)c(Cl)c3)c2cc1C(N)=O
InChIInChI=1S/C28H22ClFN4O5/c1-38-24-12-22-18(11-19(24)25(31)35)23(8-9-33-22)39-16-6-7-17(21(29)10-16)20-13-28(20,26(32)36)27(37)34-15-4-2-14(30)3-5-15/h2-12,20H,13H2,1H3,(H2,31,35)(H2,32,36)(H,34,37)
InChIKeyJKTNMUDKZZRWLS-UHFFFAOYSA-N
XLogP4.52
TPSA146.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.96
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-2-chlorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The IUPAC name of 2-[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-2-chlorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 175805258) is 2-[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-2-chlorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 2-[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-2-chlorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 2-[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-2-chlorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is COc1cc2nccc(Oc3ccc(C4CC4(C(N)=O)C(=O)Nc4ccc(F)cc4)c(Cl)c3)c2cc1C(N)=O.
What is the InChIKey of 2-[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-2-chlorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The InChIKey is JKTNMUDKZZRWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClFN4O5/c1-38-24-12-22-18(11-19(24)25(31)35)23(8-9-33-22)39-16-6-7-17(21(29)10-16)20-13-28(20,26(32)36)27(37)34-15-4-2-14(30)3-5-15/h2-12,20H,13H2,1H3,(H2,31,35)(H2,32,36)(H,34,37).
What are the key properties of 2-[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-2-chlorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
2-[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-2-chlorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 548.96 g/mol, XLogP of 4.52, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-2-chlorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 175805258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).