(E)-3-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide

C23H21ClFN3O — CID 50865149

About (E)-3-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide

(E)-3-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide (PubChem CID 50865149) has the molecular formula C23H21ClFN3O and a molecular weight of 409.89 g/mol. Its IUPAC name is (E)-3-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide
• PubChem CID: 50865149
• Molecular Formula: C23H21ClFN3O
• Molecular Weight: 409.89 g/mol
• Exact Mass: 409.14
• IUPAC Name: (E)-3-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide
• SMILES: CC1=CC(C)(C)N(C)c2cc(Cl)c(/C=C(\C#N)C(=O)Nc3ccc(F)cc3)cc21
• InChI: InChI=1S/C23H21ClFN3O/c1-14-12-23(2,3)28(4)21-11-20(24)15(10-19(14)21)9-16(13-26)22(29)27-18-7-5-17(25)6-8-18/h5-12H,1-4H3,(H,27,29)/b16-9+
• InChIKey: LOUQGUNROONNKY-CXUHLZMHSA-N
• XLogP: 5.66
• TPSA: 56.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.89
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide?

The IUPAC name of (E)-3-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide (CID 50865149) is (E)-3-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide.

What is the SMILES notation for (E)-3-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide?

The canonical SMILES for (E)-3-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide is CC1=CC(C)(C)N(C)c2cc(Cl)c(/C=C(\C#N)C(=O)Nc3ccc(F)cc3)cc21.

What is the InChIKey of (E)-3-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide?

The InChIKey is LOUQGUNROONNKY-CXUHLZMHSA-N. The full InChI is InChI=1S/C23H21ClFN3O/c1-14-12-23(2,3)28(4)21-11-20(24)15(10-19(14)21)9-16(13-26)22(29)27-18-7-5-17(25)6-8-18/h5-12H,1-4H3,(H,27,29)/b16-9+.

What are the key properties of (E)-3-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide?

(E)-3-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide has a molecular weight of 409.89 g/mol, XLogP of 5.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 50865149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).