(4E)-1-(1H-benzimidazol-2-yl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione

C30H29N3O4 — CID 108585202

About (4E)-1-(1H-benzimidazol-2-yl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione

(4E)-1-(1H-benzimidazol-2-yl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108585202) has the molecular formula C30H29N3O4 and a molecular weight of 495.58 g/mol. Its IUPAC name is (4E)-1-(1H-benzimidazol-2-yl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(1H-benzimidazol-2-yl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108585202
• Molecular Formula: C30H29N3O4
• Molecular Weight: 495.58 g/mol
• Exact Mass: 495.22
• IUPAC Name: (4E)-1-(1H-benzimidazol-2-yl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
• SMILES: CCCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccccc4[nH]3)C2c2cccc(C)c2)cc1
• InChI: InChI=1S/C30H29N3O4/c1-3-4-7-17-37-22-15-13-20(14-16-22)27(34)25-26(21-10-8-9-19(2)18-21)33(29(36)28(25)35)30-31-23-11-5-6-12-24(23)32-30/h5-6,8-16,18,26,34H,3-4,7,17H2,1-2H3,(H,31,32)/b27-25+
• InChIKey: MQZSYJYEZVCLBJ-IMVLJIQESA-N
• XLogP: 6.07
• TPSA: 95.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.58
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(1H-benzimidazol-2-yl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(1H-benzimidazol-2-yl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione (CID 108585202) is (4E)-1-(1H-benzimidazol-2-yl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-1-(1H-benzimidazol-2-yl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-1-(1H-benzimidazol-2-yl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione is CCCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccccc4[nH]3)C2c2cccc(C)c2)cc1.

What is the InChIKey of (4E)-1-(1H-benzimidazol-2-yl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione?

The InChIKey is MQZSYJYEZVCLBJ-IMVLJIQESA-N. The full InChI is InChI=1S/C30H29N3O4/c1-3-4-7-17-37-22-15-13-20(14-16-22)27(34)25-26(21-10-8-9-19(2)18-21)33(29(36)28(25)35)30-31-23-11-5-6-12-24(23)32-30/h5-6,8-16,18,26,34H,3-4,7,17H2,1-2H3,(H,31,32)/b27-25+.

What are the key properties of (4E)-1-(1H-benzimidazol-2-yl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione?

(4E)-1-(1H-benzimidazol-2-yl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 495.58 g/mol, XLogP of 6.07, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(1H-benzimidazol-2-yl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108585202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).