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

C25H25N3O2 — CID 126223486

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

(Z)-2-cyano-N-(2,3-dimethylphenyl)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide (PubChem CID 126223486) has the molecular formula C25H25N3O2 and a molecular weight of 399.49 g/mol. Its IUPAC name is (Z)-2-cyano-N-(2,3-dimethylphenyl)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-N-(2,3-dimethylphenyl)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
• PubChem CID: 126223486
• Molecular Formula: C25H25N3O2
• Molecular Weight: 399.49 g/mol
• Exact Mass: 399.19
• IUPAC Name: (Z)-2-cyano-N-(2,3-dimethylphenyl)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
• SMILES: COc1ccc(-n2c(C)cc(/C=C(/C#N)C(=O)Nc3cccc(C)c3C)c2C)cc1
• InChI: InChI=1S/C25H25N3O2/c1-16-7-6-8-24(18(16)3)27-25(29)21(15-26)14-20-13-17(2)28(19(20)4)22-9-11-23(30-5)12-10-22/h6-14H,1-5H3,(H,27,29)/b21-14-
• InChIKey: ORGFKQDSVOGBDW-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-N-(2,3-dimethylphenyl)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide?

The IUPAC name of (Z)-2-cyano-N-(2,3-dimethylphenyl)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide (CID 126223486) is (Z)-2-cyano-N-(2,3-dimethylphenyl)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide.

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

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

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

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

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

(Z)-2-cyano-N-(2,3-dimethylphenyl)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]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-N-(2,3-dimethylphenyl)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide is sourced from PubChem (CID 126223486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).