(Z)-2-cyano-N-(3,4-dichlorophenyl)-3-(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)prop-2-enamide

C25H27Cl2N3O — CID 132675523

About (Z)-2-cyano-N-(3,4-dichlorophenyl)-3-(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)prop-2-enamide

(Z)-2-cyano-N-(3,4-dichlorophenyl)-3-(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)prop-2-enamide (PubChem CID 132675523) has the molecular formula C25H27Cl2N3O and a molecular weight of 456.42 g/mol. Its IUPAC name is (Z)-2-cyano-N-(3,4-dichlorophenyl)-3-(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-N-(3,4-dichlorophenyl)-3-(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)prop-2-enamide
• PubChem CID: 132675523
• Molecular Formula: C25H27Cl2N3O
• Molecular Weight: 456.42 g/mol
• Exact Mass: 455.15
• IUPAC Name: (Z)-2-cyano-N-(3,4-dichlorophenyl)-3-(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)prop-2-enamide
• SMILES: CC1CC(C)(C)N(C(C)C)c2ccc(/C=C(/C#N)C(=O)Nc3ccc(Cl)c(Cl)c3)cc21
• InChI: InChI=1S/C25H27Cl2N3O/c1-15(2)30-23-9-6-17(11-20(23)16(3)13-25(30,4)5)10-18(14-28)24(31)29-19-7-8-21(26)22(27)12-19/h6-12,15-16H,13H2,1-5H3,(H,29,31)/b18-10-
• InChIKey: CDPBYXUITIGWJH-ZDLGFXPLSA-N
• XLogP: 7.04
• TPSA: 56.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.42
LogP ≤ 5	7.04
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)-2-cyano-N-(3,4-dichlorophenyl)-3-(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)prop-2-enamide?

The IUPAC name of (Z)-2-cyano-N-(3,4-dichlorophenyl)-3-(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)prop-2-enamide (CID 132675523) is (Z)-2-cyano-N-(3,4-dichlorophenyl)-3-(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)prop-2-enamide.

What is the SMILES notation for (Z)-2-cyano-N-(3,4-dichlorophenyl)-3-(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)prop-2-enamide?

The canonical SMILES for (Z)-2-cyano-N-(3,4-dichlorophenyl)-3-(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)prop-2-enamide is CC1CC(C)(C)N(C(C)C)c2ccc(/C=C(/C#N)C(=O)Nc3ccc(Cl)c(Cl)c3)cc21.

What is the InChIKey of (Z)-2-cyano-N-(3,4-dichlorophenyl)-3-(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)prop-2-enamide?

The InChIKey is CDPBYXUITIGWJH-ZDLGFXPLSA-N. The full InChI is InChI=1S/C25H27Cl2N3O/c1-15(2)30-23-9-6-17(11-20(23)16(3)13-25(30,4)5)10-18(14-28)24(31)29-19-7-8-21(26)22(27)12-19/h6-12,15-16H,13H2,1-5H3,(H,29,31)/b18-10-.

What are the key properties of (Z)-2-cyano-N-(3,4-dichlorophenyl)-3-(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)prop-2-enamide?

(Z)-2-cyano-N-(3,4-dichlorophenyl)-3-(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)prop-2-enamide has a molecular weight of 456.42 g/mol, XLogP of 7.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-cyano-N-(3,4-dichlorophenyl)-3-(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)prop-2-enamide is sourced from PubChem (CID 132675523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).