(E)-3-(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)-2-cyano-N-(4-methylphenyl)prop-2-enamide

C24H26ClN3O — CID 50859060

About (E)-3-(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)-2-cyano-N-(4-methylphenyl)prop-2-enamide

(E)-3-(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)-2-cyano-N-(4-methylphenyl)prop-2-enamide (PubChem CID 50859060) has the molecular formula C24H26ClN3O and a molecular weight of 407.95 g/mol. Its IUPAC name is (E)-3-(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)-2-cyano-N-(4-methylphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)-2-cyano-N-(4-methylphenyl)prop-2-enamide
• PubChem CID: 50859060
• Molecular Formula: C24H26ClN3O
• Molecular Weight: 407.95 g/mol
• Exact Mass: 407.18
• IUPAC Name: (E)-3-(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)-2-cyano-N-(4-methylphenyl)prop-2-enamide
• SMILES: Cc1ccc(NC(=O)/C(C#N)=C/c2cc3c(cc2Cl)N(C)C(C)(C)CC3C)cc1
• InChI: InChI=1S/C24H26ClN3O/c1-15-6-8-19(9-7-15)27-23(29)18(14-26)10-17-11-20-16(2)13-24(3,4)28(5)22(20)12-21(17)25/h6-12,16H,13H2,1-5H3,(H,27,29)/b18-10+
• InChIKey: ALSMAUPVVGGSPP-VCHYOVAHSA-N
• XLogP: 5.92
• 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	407.95
LogP ≤ 5	5.92
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-tetramethyl-3,4-dihydroquinolin-6-yl)-2-cyano-N-(4-methylphenyl)prop-2-enamide?

The IUPAC name of (E)-3-(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)-2-cyano-N-(4-methylphenyl)prop-2-enamide (CID 50859060) is (E)-3-(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)-2-cyano-N-(4-methylphenyl)prop-2-enamide.

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

The canonical SMILES for (E)-3-(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)-2-cyano-N-(4-methylphenyl)prop-2-enamide is Cc1ccc(NC(=O)/C(C#N)=C/c2cc3c(cc2Cl)N(C)C(C)(C)CC3C)cc1.

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

The InChIKey is ALSMAUPVVGGSPP-VCHYOVAHSA-N. The full InChI is InChI=1S/C24H26ClN3O/c1-15-6-8-19(9-7-15)27-23(29)18(14-26)10-17-11-20-16(2)13-24(3,4)28(5)22(20)12-21(17)25/h6-12,16H,13H2,1-5H3,(H,27,29)/b18-10+.

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

(E)-3-(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)-2-cyano-N-(4-methylphenyl)prop-2-enamide has a molecular weight of 407.95 g/mol, XLogP of 5.92, 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-tetramethyl-3,4-dihydroquinolin-6-yl)-2-cyano-N-(4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 50859060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).