(5E)-4-hydroxy-2-(1-methylimidazol-2-yl)sulfanyl-5-[(4-nitrophenyl)methylidene]-4-(4-phenoxybutyl)cyclopent-2-en-1-one

C26H25N3O5S — CID 139681803

About (5E)-4-hydroxy-2-(1-methylimidazol-2-yl)sulfanyl-5-[(4-nitrophenyl)methylidene]-4-(4-phenoxybutyl)cyclopent-2-en-1-one

(5E)-4-hydroxy-2-(1-methylimidazol-2-yl)sulfanyl-5-[(4-nitrophenyl)methylidene]-4-(4-phenoxybutyl)cyclopent-2-en-1-one (PubChem CID 139681803) has the molecular formula C26H25N3O5S and a molecular weight of 491.57 g/mol. Its IUPAC name is (5E)-4-hydroxy-2-(1-methylimidazol-2-yl)sulfanyl-5-[(4-nitrophenyl)methylidene]-4-(4-phenoxybutyl)cyclopent-2-en-1-one.

Molecular Properties

• Compound Name: (5E)-4-hydroxy-2-(1-methylimidazol-2-yl)sulfanyl-5-[(4-nitrophenyl)methylidene]-4-(4-phenoxybutyl)cyclopent-2-en-1-one
• PubChem CID: 139681803
• Molecular Formula: C26H25N3O5S
• Molecular Weight: 491.57 g/mol
• Exact Mass: 491.15
• IUPAC Name: (5E)-4-hydroxy-2-(1-methylimidazol-2-yl)sulfanyl-5-[(4-nitrophenyl)methylidene]-4-(4-phenoxybutyl)cyclopent-2-en-1-one
• SMILES: Cn1ccnc1SC1=CC(O)(CCCCOc2ccccc2)/C(=C\c2ccc([N+](=O)[O-])cc2)C1=O
• InChI: InChI=1S/C26H25N3O5S/c1-28-15-14-27-25(28)35-23-18-26(31,13-5-6-16-34-21-7-3-2-4-8-21)22(24(23)30)17-19-9-11-20(12-10-19)29(32)33/h2-4,7-12,14-15,17-18,31H,5-6,13,16H2,1H3/b22-17-
• InChIKey: MEAZVHXXPKAFPC-XLNRJJMWSA-N
• XLogP: 4.95
• TPSA: 107.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.57
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-4-hydroxy-2-(1-methylimidazol-2-yl)sulfanyl-5-[(4-nitrophenyl)methylidene]-4-(4-phenoxybutyl)cyclopent-2-en-1-one?

The IUPAC name of (5E)-4-hydroxy-2-(1-methylimidazol-2-yl)sulfanyl-5-[(4-nitrophenyl)methylidene]-4-(4-phenoxybutyl)cyclopent-2-en-1-one (CID 139681803) is (5E)-4-hydroxy-2-(1-methylimidazol-2-yl)sulfanyl-5-[(4-nitrophenyl)methylidene]-4-(4-phenoxybutyl)cyclopent-2-en-1-one.

What is the SMILES notation for (5E)-4-hydroxy-2-(1-methylimidazol-2-yl)sulfanyl-5-[(4-nitrophenyl)methylidene]-4-(4-phenoxybutyl)cyclopent-2-en-1-one?

The canonical SMILES for (5E)-4-hydroxy-2-(1-methylimidazol-2-yl)sulfanyl-5-[(4-nitrophenyl)methylidene]-4-(4-phenoxybutyl)cyclopent-2-en-1-one is Cn1ccnc1SC1=CC(O)(CCCCOc2ccccc2)/C(=C\c2ccc([N+](=O)[O-])cc2)C1=O.

What is the InChIKey of (5E)-4-hydroxy-2-(1-methylimidazol-2-yl)sulfanyl-5-[(4-nitrophenyl)methylidene]-4-(4-phenoxybutyl)cyclopent-2-en-1-one?

The InChIKey is MEAZVHXXPKAFPC-XLNRJJMWSA-N. The full InChI is InChI=1S/C26H25N3O5S/c1-28-15-14-27-25(28)35-23-18-26(31,13-5-6-16-34-21-7-3-2-4-8-21)22(24(23)30)17-19-9-11-20(12-10-19)29(32)33/h2-4,7-12,14-15,17-18,31H,5-6,13,16H2,1H3/b22-17-.

What are the key properties of (5E)-4-hydroxy-2-(1-methylimidazol-2-yl)sulfanyl-5-[(4-nitrophenyl)methylidene]-4-(4-phenoxybutyl)cyclopent-2-en-1-one?

(5E)-4-hydroxy-2-(1-methylimidazol-2-yl)sulfanyl-5-[(4-nitrophenyl)methylidene]-4-(4-phenoxybutyl)cyclopent-2-en-1-one has a molecular weight of 491.57 g/mol, XLogP of 4.95, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-4-hydroxy-2-(1-methylimidazol-2-yl)sulfanyl-5-[(4-nitrophenyl)methylidene]-4-(4-phenoxybutyl)cyclopent-2-en-1-one is sourced from PubChem (CID 139681803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).