2-[[4-[2,5-dimethyl-3-[(E)-[1-[(3-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]phenoxy]methyl]benzonitrile

C32H28N4O3 — CID 126241737

About 2-[[4-[2,5-dimethyl-3-[(E)-[1-[(3-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]phenoxy]methyl]benzonitrile

2-[[4-[2,5-dimethyl-3-[(E)-[1-[(3-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]phenoxy]methyl]benzonitrile (PubChem CID 126241737) has the molecular formula C32H28N4O3 and a molecular weight of 516.60 g/mol. Its IUPAC name is 2-[[4-[2,5-dimethyl-3-[(E)-[1-[(3-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]phenoxy]methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[[4-[2,5-dimethyl-3-[(E)-[1-[(3-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]phenoxy]methyl]benzonitrile
• PubChem CID: 126241737
• Molecular Formula: C32H28N4O3
• Molecular Weight: 516.60 g/mol
• Exact Mass: 516.22
• IUPAC Name: 2-[[4-[2,5-dimethyl-3-[(E)-[1-[(3-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]phenoxy]methyl]benzonitrile
• SMILES: Cc1cccc(CN2C(=O)N/C(=C/c3cc(C)n(-c4ccc(OCc5ccccc5C#N)cc4)c3C)C2=O)c1
• InChI: InChI=1S/C32H28N4O3/c1-21-7-6-8-24(15-21)19-35-31(37)30(34-32(35)38)17-27-16-22(2)36(23(27)3)28-11-13-29(14-12-28)39-20-26-10-5-4-9-25(26)18-33/h4-17H,19-20H2,1-3H3,(H,34,38)/b30-17+
• InChIKey: CAESAGMVYRCEAG-OCSSWDANSA-N
• XLogP: 5.95
• TPSA: 87.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.60
LogP ≤ 5	5.95
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-[2,5-dimethyl-3-[(E)-[1-[(3-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]phenoxy]methyl]benzonitrile?

The IUPAC name of 2-[[4-[2,5-dimethyl-3-[(E)-[1-[(3-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]phenoxy]methyl]benzonitrile (CID 126241737) is 2-[[4-[2,5-dimethyl-3-[(E)-[1-[(3-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]phenoxy]methyl]benzonitrile.

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

The canonical SMILES for 2-[[4-[2,5-dimethyl-3-[(E)-[1-[(3-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]phenoxy]methyl]benzonitrile is Cc1cccc(CN2C(=O)N/C(=C/c3cc(C)n(-c4ccc(OCc5ccccc5C#N)cc4)c3C)C2=O)c1.

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

The InChIKey is CAESAGMVYRCEAG-OCSSWDANSA-N. The full InChI is InChI=1S/C32H28N4O3/c1-21-7-6-8-24(15-21)19-35-31(37)30(34-32(35)38)17-27-16-22(2)36(23(27)3)28-11-13-29(14-12-28)39-20-26-10-5-4-9-25(26)18-33/h4-17H,19-20H2,1-3H3,(H,34,38)/b30-17+.

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

2-[[4-[2,5-dimethyl-3-[(E)-[1-[(3-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]phenoxy]methyl]benzonitrile has a molecular weight of 516.60 g/mol, XLogP of 5.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2,5-dimethyl-3-[(E)-[1-[(3-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 126241737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).