2-chloro-N-[(Z)-(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]-4-methylbenzamide

C24H27ClFN3O — CID 50869426

About 2-chloro-N-[(Z)-(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]-4-methylbenzamide

2-chloro-N-[(Z)-(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]-4-methylbenzamide (PubChem CID 50869426) has the molecular formula C24H27ClFN3O and a molecular weight of 427.95 g/mol. Its IUPAC name is 2-chloro-N-[(Z)-(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]-4-methylbenzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[(Z)-(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]-4-methylbenzamide
• PubChem CID: 50869426
• Molecular Formula: C24H27ClFN3O
• Molecular Weight: 427.95 g/mol
• Exact Mass: 427.18
• IUPAC Name: 2-chloro-N-[(Z)-(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]-4-methylbenzamide
• SMILES: CCCN1c2cc(F)c(/C=N\NC(=O)c3ccc(C)cc3Cl)cc2C(C)=CC1(C)C
• InChI: InChI=1S/C24H27ClFN3O/c1-6-9-29-22-12-21(26)17(11-19(22)16(3)13-24(29,4)5)14-27-28-23(30)18-8-7-15(2)10-20(18)25/h7-8,10-14H,6,9H2,1-5H3,(H,28,30)/b27-14-
• InChIKey: YFGMWYVMMLVWEA-VYYCAZPPSA-N
• XLogP: 5.96
• TPSA: 44.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.95
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(Z)-(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]-4-methylbenzamide?

The IUPAC name of 2-chloro-N-[(Z)-(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]-4-methylbenzamide (CID 50869426) is 2-chloro-N-[(Z)-(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]-4-methylbenzamide.

What is the SMILES notation for 2-chloro-N-[(Z)-(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]-4-methylbenzamide?

The canonical SMILES for 2-chloro-N-[(Z)-(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]-4-methylbenzamide is CCCN1c2cc(F)c(/C=N\NC(=O)c3ccc(C)cc3Cl)cc2C(C)=CC1(C)C.

What is the InChIKey of 2-chloro-N-[(Z)-(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]-4-methylbenzamide?

The InChIKey is YFGMWYVMMLVWEA-VYYCAZPPSA-N. The full InChI is InChI=1S/C24H27ClFN3O/c1-6-9-29-22-12-21(26)17(11-19(22)16(3)13-24(29,4)5)14-27-28-23(30)18-8-7-15(2)10-20(18)25/h7-8,10-14H,6,9H2,1-5H3,(H,28,30)/b27-14-.

What are the key properties of 2-chloro-N-[(Z)-(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]-4-methylbenzamide?

2-chloro-N-[(Z)-(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]-4-methylbenzamide has a molecular weight of 427.95 g/mol, XLogP of 5.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[(Z)-(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]-4-methylbenzamide is sourced from PubChem (CID 50869426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).