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

C26H27N3O2 — CID 126193426

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

(Z)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-ethylphenyl)prop-2-enamide (PubChem CID 126193426) has the molecular formula C26H27N3O2 and a molecular weight of 413.52 g/mol. Its IUPAC name is (Z)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-ethylphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-ethylphenyl)prop-2-enamide
• PubChem CID: 126193426
• Molecular Formula: C26H27N3O2
• Molecular Weight: 413.52 g/mol
• Exact Mass: 413.21
• IUPAC Name: (Z)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-ethylphenyl)prop-2-enamide
• SMILES: CCOc1ccc(-n2c(C)cc(/C=C(/C#N)C(=O)Nc3ccccc3CC)c2C)cc1
• InChI: InChI=1S/C26H27N3O2/c1-5-20-9-7-8-10-25(20)28-26(30)22(17-27)16-21-15-18(3)29(19(21)4)23-11-13-24(14-12-23)31-6-2/h7-16H,5-6H2,1-4H3,(H,28,30)/b22-16-
• InChIKey: NCHYTPCVVDZUGZ-JWGURIENSA-N
• XLogP: 5.60
• TPSA: 67.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.52
LogP ≤ 5	5.60
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-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-ethylphenyl)prop-2-enamide?

The IUPAC name of (Z)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-ethylphenyl)prop-2-enamide (CID 126193426) is (Z)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-ethylphenyl)prop-2-enamide.

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

The canonical SMILES for (Z)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-ethylphenyl)prop-2-enamide is CCOc1ccc(-n2c(C)cc(/C=C(/C#N)C(=O)Nc3ccccc3CC)c2C)cc1.

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

The InChIKey is NCHYTPCVVDZUGZ-JWGURIENSA-N. The full InChI is InChI=1S/C26H27N3O2/c1-5-20-9-7-8-10-25(20)28-26(30)22(17-27)16-21-15-18(3)29(19(21)4)23-11-13-24(14-12-23)31-6-2/h7-16H,5-6H2,1-4H3,(H,28,30)/b22-16-.

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

(Z)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-ethylphenyl)prop-2-enamide has a molecular weight of 413.52 g/mol, XLogP of 5.60, 7 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-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-ethylphenyl)prop-2-enamide is sourced from PubChem (CID 126193426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).