(E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide

C26H30ClN3O2 — CID 50861789

About (E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide

(E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide (PubChem CID 50861789) has the molecular formula C26H30ClN3O2 and a molecular weight of 452.00 g/mol. Its IUPAC name is (E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide
• PubChem CID: 50861789
• Molecular Formula: C26H30ClN3O2
• Molecular Weight: 452.00 g/mol
• Exact Mass: 451.20
• IUPAC Name: (E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide
• SMILES: CCN1c2cc(OC)c(/C=C(\C#N)C(=O)Nc3cc(Cl)ccc3C)cc2C(C)CC1(C)C
• InChI: InChI=1S/C26H30ClN3O2/c1-7-30-23-13-24(32-6)18(11-21(23)17(3)14-26(30,4)5)10-19(15-28)25(31)29-22-12-20(27)9-8-16(22)2/h8-13,17H,7,14H2,1-6H3,(H,29,31)/b19-10+
• InChIKey: HHSUNDPREJZTEU-VXLYETTFSA-N
• XLogP: 6.31
• TPSA: 65.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.00
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide?

The IUPAC name of (E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide (CID 50861789) is (E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide.

What is the SMILES notation for (E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide?

The canonical SMILES for (E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide is CCN1c2cc(OC)c(/C=C(\C#N)C(=O)Nc3cc(Cl)ccc3C)cc2C(C)CC1(C)C.

What is the InChIKey of (E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide?

The InChIKey is HHSUNDPREJZTEU-VXLYETTFSA-N. The full InChI is InChI=1S/C26H30ClN3O2/c1-7-30-23-13-24(32-6)18(11-21(23)17(3)14-26(30,4)5)10-19(15-28)25(31)29-22-12-20(27)9-8-16(22)2/h8-13,17H,7,14H2,1-6H3,(H,29,31)/b19-10+.

What are the key properties of (E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide?

(E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide has a molecular weight of 452.00 g/mol, XLogP of 6.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide is sourced from PubChem (CID 50861789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).