(Z)-N-(3-chloro-2-methylphenyl)-3-[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]-2-cyanoprop-2-enamide

C24H25Cl2N3O — CID 99886310

About (Z)-N-(3-chloro-2-methylphenyl)-3-[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]-2-cyanoprop-2-enamide

(Z)-N-(3-chloro-2-methylphenyl)-3-[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]-2-cyanoprop-2-enamide (PubChem CID 99886310) has the molecular formula C24H25Cl2N3O and a molecular weight of 442.39 g/mol. Its IUPAC name is (Z)-N-(3-chloro-2-methylphenyl)-3-[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]-2-cyanoprop-2-enamide.

Molecular Properties

• Compound Name: (Z)-N-(3-chloro-2-methylphenyl)-3-[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]-2-cyanoprop-2-enamide
• PubChem CID: 99886310
• Molecular Formula: C24H25Cl2N3O
• Molecular Weight: 442.39 g/mol
• Exact Mass: 441.14
• IUPAC Name: (Z)-N-(3-chloro-2-methylphenyl)-3-[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]-2-cyanoprop-2-enamide
• SMILES: Cc1c(Cl)cccc1NC(=O)/C(C#N)=C\c1cc2c(cc1Cl)N(C)C(C)(C)C[C@@H]2C
• InChI: InChI=1S/C24H25Cl2N3O/c1-14-12-24(3,4)29(5)22-11-20(26)16(10-18(14)22)9-17(13-27)23(30)28-21-8-6-7-19(25)15(21)2/h6-11,14H,12H2,1-5H3,(H,28,30)/b17-9-/t14-/m0/s1
• InChIKey: YHTFJFYHEMUZBL-DUPVFGOHSA-N
• XLogP: 6.57
• TPSA: 56.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.39
LogP ≤ 5	6.57
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)-N-(3-chloro-2-methylphenyl)-3-[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]-2-cyanoprop-2-enamide?

The IUPAC name of (Z)-N-(3-chloro-2-methylphenyl)-3-[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]-2-cyanoprop-2-enamide (CID 99886310) is (Z)-N-(3-chloro-2-methylphenyl)-3-[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]-2-cyanoprop-2-enamide.

What is the SMILES notation for (Z)-N-(3-chloro-2-methylphenyl)-3-[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]-2-cyanoprop-2-enamide?

The canonical SMILES for (Z)-N-(3-chloro-2-methylphenyl)-3-[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]-2-cyanoprop-2-enamide is Cc1c(Cl)cccc1NC(=O)/C(C#N)=C\c1cc2c(cc1Cl)N(C)C(C)(C)C[C@@H]2C.

What is the InChIKey of (Z)-N-(3-chloro-2-methylphenyl)-3-[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]-2-cyanoprop-2-enamide?

The InChIKey is YHTFJFYHEMUZBL-DUPVFGOHSA-N. The full InChI is InChI=1S/C24H25Cl2N3O/c1-14-12-24(3,4)29(5)22-11-20(26)16(10-18(14)22)9-17(13-27)23(30)28-21-8-6-7-19(25)15(21)2/h6-11,14H,12H2,1-5H3,(H,28,30)/b17-9-/t14-/m0/s1.

What are the key properties of (Z)-N-(3-chloro-2-methylphenyl)-3-[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]-2-cyanoprop-2-enamide?

(Z)-N-(3-chloro-2-methylphenyl)-3-[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]-2-cyanoprop-2-enamide has a molecular weight of 442.39 g/mol, XLogP of 6.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-(3-chloro-2-methylphenyl)-3-[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]-2-cyanoprop-2-enamide is sourced from PubChem (CID 99886310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).