(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide

C24H22ClN3O2 — CID 1356010

About (E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide

(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide (PubChem CID 1356010) has the molecular formula C24H22ClN3O2 and a molecular weight of 419.91 g/mol. Its IUPAC name is (E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
• PubChem CID: 1356010
• Molecular Formula: C24H22ClN3O2
• Molecular Weight: 419.91 g/mol
• Exact Mass: 419.14
• IUPAC Name: (E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
• SMILES: COc1ccc(-n2c(C)cc(/C=C(\C#N)C(=O)Nc3cccc(Cl)c3C)c2C)cc1
• InChI: InChI=1S/C24H22ClN3O2/c1-15-12-18(17(3)28(15)20-8-10-21(30-4)11-9-20)13-19(14-26)24(29)27-23-7-5-6-22(25)16(23)2/h5-13H,1-4H3,(H,27,29)/b19-13+
• InChIKey: AMXOKGNTGLPVCY-CPNJWEJPSA-N
• XLogP: 5.61
• TPSA: 67.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.91
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', '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-(3-chloro-2-methylphenyl)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide?

The IUPAC name of (E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide (CID 1356010) is (E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide.

What is the SMILES notation for (E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide?

The canonical SMILES for (E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide is COc1ccc(-n2c(C)cc(/C=C(\C#N)C(=O)Nc3cccc(Cl)c3C)c2C)cc1.

What is the InChIKey of (E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide?

The InChIKey is AMXOKGNTGLPVCY-CPNJWEJPSA-N. The full InChI is InChI=1S/C24H22ClN3O2/c1-15-12-18(17(3)28(15)20-8-10-21(30-4)11-9-20)13-19(14-26)24(29)27-23-7-5-6-22(25)16(23)2/h5-13H,1-4H3,(H,27,29)/b19-13+.

What are the key properties of (E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide?

(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide has a molecular weight of 419.91 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide is sourced from PubChem (CID 1356010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).