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

C24H24ClN3O — CID 99887780

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

(Z)-3-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-2-cyano-N-(3-methylphenyl)prop-2-enamide (PubChem CID 99887780) has the molecular formula C24H24ClN3O and a molecular weight of 405.93 g/mol. Its IUPAC name is (Z)-3-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-2-cyano-N-(3-methylphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-2-cyano-N-(3-methylphenyl)prop-2-enamide
• PubChem CID: 99887780
• Molecular Formula: C24H24ClN3O
• Molecular Weight: 405.93 g/mol
• Exact Mass: 405.16
• IUPAC Name: (Z)-3-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-2-cyano-N-(3-methylphenyl)prop-2-enamide
• SMILES: CC1=CC(C)(C)N(C)c2cc(Cl)c(/C=C(/C#N)C(=O)Nc3cccc(C)c3)cc21
• InChI: InChI=1S/C24H24ClN3O/c1-15-7-6-8-19(9-15)27-23(29)18(14-26)10-17-11-20-16(2)13-24(3,4)28(5)22(20)12-21(17)25/h6-13H,1-5H3,(H,27,29)/b18-10-
• InChIKey: DXLNNBJRGYDVDS-ZDLGFXPLSA-N
• XLogP: 5.83
• 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	405.93
LogP ≤ 5	5.83
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 (Z)-3-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-2-cyano-N-(3-methylphenyl)prop-2-enamide?

The IUPAC name of (Z)-3-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-2-cyano-N-(3-methylphenyl)prop-2-enamide (CID 99887780) is (Z)-3-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-2-cyano-N-(3-methylphenyl)prop-2-enamide.

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

The canonical SMILES for (Z)-3-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-2-cyano-N-(3-methylphenyl)prop-2-enamide is CC1=CC(C)(C)N(C)c2cc(Cl)c(/C=C(/C#N)C(=O)Nc3cccc(C)c3)cc21.

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

The InChIKey is DXLNNBJRGYDVDS-ZDLGFXPLSA-N. The full InChI is InChI=1S/C24H24ClN3O/c1-15-7-6-8-19(9-15)27-23(29)18(14-26)10-17-11-20-16(2)13-24(3,4)28(5)22(20)12-21(17)25/h6-13H,1-5H3,(H,27,29)/b18-10-.

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

(Z)-3-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-2-cyano-N-(3-methylphenyl)prop-2-enamide has a molecular weight of 405.93 g/mol, XLogP of 5.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-2-cyano-N-(3-methylphenyl)prop-2-enamide is sourced from PubChem (CID 99887780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).