3-chloro-N-[(Z)-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide

C23H27ClFN3O — CID 50863444

About 3-chloro-N-[(Z)-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide

3-chloro-N-[(Z)-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide (PubChem CID 50863444) has the molecular formula C23H27ClFN3O and a molecular weight of 415.94 g/mol. Its IUPAC name is 3-chloro-N-[(Z)-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide.

Molecular Properties

• Compound Name: 3-chloro-N-[(Z)-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide
• PubChem CID: 50863444
• Molecular Formula: C23H27ClFN3O
• Molecular Weight: 415.94 g/mol
• Exact Mass: 415.18
• IUPAC Name: 3-chloro-N-[(Z)-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide
• SMILES: CCCN1c2cc(F)c(/C=N\NC(=O)c3cccc(Cl)c3)cc2C(C)CC1(C)C
• InChI: InChI=1S/C23H27ClFN3O/c1-5-9-28-21-12-20(25)17(11-19(21)15(2)13-23(28,3)4)14-26-27-22(29)16-7-6-8-18(24)10-16/h6-8,10-12,14-15H,5,9,13H2,1-4H3,(H,27,29)/b26-14-
• InChIKey: OOEFTUVSVABXIA-WGARJPEWSA-N
• XLogP: 5.75
• TPSA: 44.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.94
LogP ≤ 5	5.75
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 3-chloro-N-[(Z)-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide?

The IUPAC name of 3-chloro-N-[(Z)-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide (CID 50863444) is 3-chloro-N-[(Z)-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide.

What is the SMILES notation for 3-chloro-N-[(Z)-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide?

The canonical SMILES for 3-chloro-N-[(Z)-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide is CCCN1c2cc(F)c(/C=N\NC(=O)c3cccc(Cl)c3)cc2C(C)CC1(C)C.

What is the InChIKey of 3-chloro-N-[(Z)-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide?

The InChIKey is OOEFTUVSVABXIA-WGARJPEWSA-N. The full InChI is InChI=1S/C23H27ClFN3O/c1-5-9-28-21-12-20(25)17(11-19(21)15(2)13-23(28,3)4)14-26-27-22(29)16-7-6-8-18(24)10-16/h6-8,10-12,14-15H,5,9,13H2,1-4H3,(H,27,29)/b26-14-.

What are the key properties of 3-chloro-N-[(Z)-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide?

3-chloro-N-[(Z)-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide has a molecular weight of 415.94 g/mol, XLogP of 5.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[(Z)-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide is sourced from PubChem (CID 50863444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).