N-[2-(4-chlorophenyl)ethyl]-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]oxamide;oxamide

C29H27ClFN5O7 — CID 69052259

About N-[2-(4-chlorophenyl)ethyl]-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]oxamide;oxamide

N-[2-(4-chlorophenyl)ethyl]-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]oxamide;oxamide (PubChem CID 69052259) has the molecular formula C29H27ClFN5O7 and a molecular weight of 612.01 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]oxamide;oxamide.

Molecular Properties

• Compound Name: N-[2-(4-chlorophenyl)ethyl]-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]oxamide;oxamide
• PubChem CID: 69052259
• Molecular Formula: C29H27ClFN5O7
• Molecular Weight: 612.01 g/mol
• Exact Mass: 611.16
• IUPAC Name: N-[2-(4-chlorophenyl)ethyl]-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]oxamide;oxamide
• SMILES: COc1cc2nccc(Oc3ccc(NC(=O)C(=O)NCCc4ccc(Cl)cc4)cc3F)c2cc1OC.NC(=O)C(N)=O
• InChI: InChI=1S/C27H23ClFN3O5.C2H4N2O2/c1-35-24-14-19-21(15-25(24)36-2)30-12-10-22(19)37-23-8-7-18(13-20(23)29)32-27(34)26(33)31-11-9-16-3-5-17(28)6-4-16;3-1(5)2(4)6/h3-8,10,12-15H,9,11H2,1-2H3,(H,31,33)(H,32,34);(H2,3,5)(H2,4,6)
• InChIKey: LLTUKOKXJJGJNR-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 184.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.01
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]oxamide;oxamide?

The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]oxamide;oxamide (CID 69052259) is N-[2-(4-chlorophenyl)ethyl]-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]oxamide;oxamide.

What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]oxamide;oxamide?

The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]oxamide;oxamide is COc1cc2nccc(Oc3ccc(NC(=O)C(=O)NCCc4ccc(Cl)cc4)cc3F)c2cc1OC.NC(=O)C(N)=O.

What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]oxamide;oxamide?

The InChIKey is LLTUKOKXJJGJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClFN3O5.C2H4N2O2/c1-35-24-14-19-21(15-25(24)36-2)30-12-10-22(19)37-23-8-7-18(13-20(23)29)32-27(34)26(33)31-11-9-16-3-5-17(28)6-4-16;3-1(5)2(4)6/h3-8,10,12-15H,9,11H2,1-2H3,(H,31,33)(H,32,34);(H2,3,5)(H2,4,6).

What are the key properties of N-[2-(4-chlorophenyl)ethyl]-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]oxamide;oxamide?

N-[2-(4-chlorophenyl)ethyl]-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]oxamide;oxamide has a molecular weight of 612.01 g/mol, XLogP of 3.09, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-chlorophenyl)ethyl]-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]oxamide;oxamide is sourced from PubChem (CID 69052259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).