(E)-3-[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]-2-cyano-N-(3-ethoxyphenyl)prop-2-enamide

C34H26BrN3O2 — CID 51342257

About (E)-3-[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]-2-cyano-N-(3-ethoxyphenyl)prop-2-enamide

(E)-3-[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]-2-cyano-N-(3-ethoxyphenyl)prop-2-enamide (PubChem CID 51342257) has the molecular formula C34H26BrN3O2 and a molecular weight of 588.51 g/mol. Its IUPAC name is (E)-3-[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]-2-cyano-N-(3-ethoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]-2-cyano-N-(3-ethoxyphenyl)prop-2-enamide
• PubChem CID: 51342257
• Molecular Formula: C34H26BrN3O2
• Molecular Weight: 588.51 g/mol
• Exact Mass: 587.12
• IUPAC Name: (E)-3-[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]-2-cyano-N-(3-ethoxyphenyl)prop-2-enamide
• SMILES: CCOc1cccc(NC(=O)/C(C#N)=C/c2cc(-c3ccccc3)n(-c3ccc(Br)cc3)c2-c2ccccc2)c1
• InChI: InChI=1S/C34H26BrN3O2/c1-2-40-31-15-9-14-29(22-31)37-34(39)27(23-36)20-26-21-32(24-10-5-3-6-11-24)38(30-18-16-28(35)17-19-30)33(26)25-12-7-4-8-13-25/h3-22H,2H2,1H3,(H,37,39)/b27-20+
• InChIKey: ZFNFUWNSUKIYHE-NHFJDJAPSA-N
• XLogP: 8.52
• TPSA: 67.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.51
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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-bromophenyl)-2,5-diphenylpyrrol-3-yl]-2-cyano-N-(3-ethoxyphenyl)prop-2-enamide?

The IUPAC name of (E)-3-[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]-2-cyano-N-(3-ethoxyphenyl)prop-2-enamide (CID 51342257) is (E)-3-[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]-2-cyano-N-(3-ethoxyphenyl)prop-2-enamide.

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

The canonical SMILES for (E)-3-[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]-2-cyano-N-(3-ethoxyphenyl)prop-2-enamide is CCOc1cccc(NC(=O)/C(C#N)=C/c2cc(-c3ccccc3)n(-c3ccc(Br)cc3)c2-c2ccccc2)c1.

What is the InChIKey of (E)-3-[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]-2-cyano-N-(3-ethoxyphenyl)prop-2-enamide?

The InChIKey is ZFNFUWNSUKIYHE-NHFJDJAPSA-N. The full InChI is InChI=1S/C34H26BrN3O2/c1-2-40-31-15-9-14-29(22-31)37-34(39)27(23-36)20-26-21-32(24-10-5-3-6-11-24)38(30-18-16-28(35)17-19-30)33(26)25-12-7-4-8-13-25/h3-22H,2H2,1H3,(H,37,39)/b27-20+.

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

(E)-3-[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]-2-cyano-N-(3-ethoxyphenyl)prop-2-enamide has a molecular weight of 588.51 g/mol, XLogP of 8.52, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]-2-cyano-N-(3-ethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 51342257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).