2-[[4-[3-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzonitrile

C31H26N4O3 — CID 126237714

About 2-[[4-[3-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzonitrile

2-[[4-[3-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzonitrile (PubChem CID 126237714) has the molecular formula C31H26N4O3 and a molecular weight of 502.57 g/mol. Its IUPAC name is 2-[[4-[3-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[[4-[3-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzonitrile
• PubChem CID: 126237714
• Molecular Formula: C31H26N4O3
• Molecular Weight: 502.57 g/mol
• Exact Mass: 502.20
• IUPAC Name: 2-[[4-[3-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzonitrile
• SMILES: Cc1cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)c(C)n1-c1ccc(OCc2ccccc2C#N)cc1
• InChI: InChI=1S/C31H26N4O3/c1-21-16-26(17-29-30(36)34(31(37)33-29)19-23-8-4-3-5-9-23)22(2)35(21)27-12-14-28(15-13-27)38-20-25-11-7-6-10-24(25)18-32/h3-17H,19-20H2,1-2H3,(H,33,37)/b29-17+
• InChIKey: KYVXJHOKBNBIJI-STBIYBPSSA-N
• XLogP: 5.64
• TPSA: 87.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.57
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'ene_rhod_F(8)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzonitrile?

The IUPAC name of 2-[[4-[3-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzonitrile (CID 126237714) is 2-[[4-[3-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzonitrile.

What is the SMILES notation for 2-[[4-[3-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzonitrile?

The canonical SMILES for 2-[[4-[3-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzonitrile is Cc1cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)c(C)n1-c1ccc(OCc2ccccc2C#N)cc1.

What is the InChIKey of 2-[[4-[3-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzonitrile?

The InChIKey is KYVXJHOKBNBIJI-STBIYBPSSA-N. The full InChI is InChI=1S/C31H26N4O3/c1-21-16-26(17-29-30(36)34(31(37)33-29)19-23-8-4-3-5-9-23)22(2)35(21)27-12-14-28(15-13-27)38-20-25-11-7-6-10-24(25)18-32/h3-17H,19-20H2,1-2H3,(H,33,37)/b29-17+.

What are the key properties of 2-[[4-[3-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzonitrile?

2-[[4-[3-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzonitrile has a molecular weight of 502.57 g/mol, XLogP of 5.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[3-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 126237714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).