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

C27H29N3O2 — CID 6067937

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

(E)-3-[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide (PubChem CID 6067937) has the molecular formula C27H29N3O2 and a molecular weight of 427.55 g/mol. Its IUPAC name is (E)-3-[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
• PubChem CID: 6067937
• Molecular Formula: C27H29N3O2
• Molecular Weight: 427.55 g/mol
• Exact Mass: 427.23
• IUPAC Name: (E)-3-[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
• SMILES: COc1ccc(NC(=O)/C(C#N)=C/c2cc(C)n(-c3ccc(C(C)(C)C)cc3)c2C)cc1
• InChI: InChI=1S/C27H29N3O2/c1-18-15-20(19(2)30(18)24-11-7-22(8-12-24)27(3,4)5)16-21(17-28)26(31)29-23-9-13-25(32-6)14-10-23/h7-16H,1-6H3,(H,29,31)/b21-16+
• InChIKey: DHVHTPJUFLSTBV-LTGZKZEYSA-N
• XLogP: 5.95
• TPSA: 67.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.55
LogP ≤ 5	5.95
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)-3-[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide?

The IUPAC name of (E)-3-[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide (CID 6067937) is (E)-3-[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide.

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

The canonical SMILES for (E)-3-[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide is COc1ccc(NC(=O)/C(C#N)=C/c2cc(C)n(-c3ccc(C(C)(C)C)cc3)c2C)cc1.

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

The InChIKey is DHVHTPJUFLSTBV-LTGZKZEYSA-N. The full InChI is InChI=1S/C27H29N3O2/c1-18-15-20(19(2)30(18)24-11-7-22(8-12-24)27(3,4)5)16-21(17-28)26(31)29-23-9-13-25(32-6)14-10-23/h7-16H,1-6H3,(H,29,31)/b21-16+.

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

(E)-3-[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 427.55 g/mol, XLogP of 5.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 6067937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).