(Z)-2-cyano-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide

C25H25N3O2 — CID 1352233

About (Z)-2-cyano-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide

(Z)-2-cyano-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide (PubChem CID 1352233) has the molecular formula C25H25N3O2 and a molecular weight of 399.49 g/mol. Its IUPAC name is (Z)-2-cyano-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide
• PubChem CID: 1352233
• Molecular Formula: C25H25N3O2
• Molecular Weight: 399.49 g/mol
• Exact Mass: 399.19
• IUPAC Name: (Z)-2-cyano-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide
• SMILES: COc1ccc(NC(=O)/C(C#N)=C\c2cc(C)n(-c3cc(C)cc(C)c3)c2C)cc1
• InChI: InChI=1S/C25H25N3O2/c1-16-10-17(2)12-23(11-16)28-18(3)13-20(19(28)4)14-21(15-26)25(29)27-22-6-8-24(30-5)9-7-22/h6-14H,1-5H3,(H,27,29)/b21-14-
• InChIKey: JWPSVROXVXXIQC-STZFKDTASA-N
• XLogP: 5.27
• 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	399.49
LogP ≤ 5	5.27
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 (Z)-2-cyano-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide?

The IUPAC name of (Z)-2-cyano-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide (CID 1352233) is (Z)-2-cyano-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide.

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

The canonical SMILES for (Z)-2-cyano-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide is COc1ccc(NC(=O)/C(C#N)=C\c2cc(C)n(-c3cc(C)cc(C)c3)c2C)cc1.

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

The InChIKey is JWPSVROXVXXIQC-STZFKDTASA-N. The full InChI is InChI=1S/C25H25N3O2/c1-16-10-17(2)12-23(11-16)28-18(3)13-20(19(28)4)14-21(15-26)25(29)27-22-6-8-24(30-5)9-7-22/h6-14H,1-5H3,(H,27,29)/b21-14-.

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

(Z)-2-cyano-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 399.49 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-cyano-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 1352233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).