(E)-N-(3-chlorophenyl)-2-cyano-3-(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)prop-2-enamide

C24H21ClN2O3 — CID 126071471

About (E)-N-(3-chlorophenyl)-2-cyano-3-(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)prop-2-enamide

(E)-N-(3-chlorophenyl)-2-cyano-3-(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)prop-2-enamide (PubChem CID 126071471) has the molecular formula C24H21ClN2O3 and a molecular weight of 420.90 g/mol. Its IUPAC name is (E)-N-(3-chlorophenyl)-2-cyano-3-(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-(3-chlorophenyl)-2-cyano-3-(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)prop-2-enamide
• PubChem CID: 126071471
• Molecular Formula: C24H21ClN2O3
• Molecular Weight: 420.90 g/mol
• Exact Mass: 420.12
• IUPAC Name: (E)-N-(3-chlorophenyl)-2-cyano-3-(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)prop-2-enamide
• SMILES: C#CCOc1c(CC=C)cc(/C=C(\C#N)C(=O)Nc2cccc(Cl)c2)cc1OCC
• InChI: InChI=1S/C24H21ClN2O3/c1-4-8-18-12-17(14-22(29-6-3)23(18)30-11-5-2)13-19(16-26)24(28)27-21-10-7-9-20(25)15-21/h2,4,7,9-10,12-15H,1,6,8,11H2,3H3,(H,27,28)/b19-13+
• InChIKey: GBKCKRRHWCCBTR-CPNJWEJPSA-N
• XLogP: 5.02
• TPSA: 71.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.90
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-chlorophenyl)-2-cyano-3-(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)prop-2-enamide?

The IUPAC name of (E)-N-(3-chlorophenyl)-2-cyano-3-(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)prop-2-enamide (CID 126071471) is (E)-N-(3-chlorophenyl)-2-cyano-3-(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)prop-2-enamide.

What is the SMILES notation for (E)-N-(3-chlorophenyl)-2-cyano-3-(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)prop-2-enamide?

The canonical SMILES for (E)-N-(3-chlorophenyl)-2-cyano-3-(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)prop-2-enamide is C#CCOc1c(CC=C)cc(/C=C(\C#N)C(=O)Nc2cccc(Cl)c2)cc1OCC.

What is the InChIKey of (E)-N-(3-chlorophenyl)-2-cyano-3-(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)prop-2-enamide?

The InChIKey is GBKCKRRHWCCBTR-CPNJWEJPSA-N. The full InChI is InChI=1S/C24H21ClN2O3/c1-4-8-18-12-17(14-22(29-6-3)23(18)30-11-5-2)13-19(16-26)24(28)27-21-10-7-9-20(25)15-21/h2,4,7,9-10,12-15H,1,6,8,11H2,3H3,(H,27,28)/b19-13+.

What are the key properties of (E)-N-(3-chlorophenyl)-2-cyano-3-(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)prop-2-enamide?

(E)-N-(3-chlorophenyl)-2-cyano-3-(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)prop-2-enamide has a molecular weight of 420.90 g/mol, XLogP of 5.02, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(3-chlorophenyl)-2-cyano-3-(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)prop-2-enamide is sourced from PubChem (CID 126071471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).