(4E)-5-(4-tert-butylphenyl)-1-(6-fluoro-1H-benzimidazol-2-yl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione

C31H30FN3O4 — CID 108720029

About (4E)-5-(4-tert-butylphenyl)-1-(6-fluoro-1H-benzimidazol-2-yl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione

(4E)-5-(4-tert-butylphenyl)-1-(6-fluoro-1H-benzimidazol-2-yl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108720029) has the molecular formula C31H30FN3O4 and a molecular weight of 527.60 g/mol. Its IUPAC name is (4E)-5-(4-tert-butylphenyl)-1-(6-fluoro-1H-benzimidazol-2-yl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-(4-tert-butylphenyl)-1-(6-fluoro-1H-benzimidazol-2-yl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 108720029
• Molecular Formula: C31H30FN3O4
• Molecular Weight: 527.60 g/mol
• Exact Mass: 527.22
• IUPAC Name: (4E)-5-(4-tert-butylphenyl)-1-(6-fluoro-1H-benzimidazol-2-yl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
• SMILES: CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(F)cc4[nH]3)C2c2ccc(C(C)(C)C)cc2)cc1
• InChI: InChI=1S/C31H30FN3O4/c1-5-16-39-22-13-8-19(9-14-22)27(36)25-26(18-6-10-20(11-7-18)31(2,3)4)35(29(38)28(25)37)30-33-23-15-12-21(32)17-24(23)34-30/h6-15,17,26,36H,5,16H2,1-4H3,(H,33,34)/b27-25+
• InChIKey: HMPMTZYMPLLAAN-IMVLJIQESA-N
• XLogP: 6.41
• TPSA: 95.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.60
LogP ≤ 5	6.41
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': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E)-5-(4-tert-butylphenyl)-1-(6-fluoro-1H-benzimidazol-2-yl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-5-(4-tert-butylphenyl)-1-(6-fluoro-1H-benzimidazol-2-yl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 108720029) is (4E)-5-(4-tert-butylphenyl)-1-(6-fluoro-1H-benzimidazol-2-yl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-5-(4-tert-butylphenyl)-1-(6-fluoro-1H-benzimidazol-2-yl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-5-(4-tert-butylphenyl)-1-(6-fluoro-1H-benzimidazol-2-yl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione is CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(F)cc4[nH]3)C2c2ccc(C(C)(C)C)cc2)cc1.

What is the InChIKey of (4E)-5-(4-tert-butylphenyl)-1-(6-fluoro-1H-benzimidazol-2-yl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione?

The InChIKey is HMPMTZYMPLLAAN-IMVLJIQESA-N. The full InChI is InChI=1S/C31H30FN3O4/c1-5-16-39-22-13-8-19(9-14-22)27(36)25-26(18-6-10-20(11-7-18)31(2,3)4)35(29(38)28(25)37)30-33-23-15-12-21(32)17-24(23)34-30/h6-15,17,26,36H,5,16H2,1-4H3,(H,33,34)/b27-25+.

What are the key properties of (4E)-5-(4-tert-butylphenyl)-1-(6-fluoro-1H-benzimidazol-2-yl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione?

(4E)-5-(4-tert-butylphenyl)-1-(6-fluoro-1H-benzimidazol-2-yl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 527.60 g/mol, XLogP of 6.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-(4-tert-butylphenyl)-1-(6-fluoro-1H-benzimidazol-2-yl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108720029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).