(4E)-1-(1H-benzimidazol-2-yl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione

C29H27N3O6 — CID 108716901

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

(4E)-1-(1H-benzimidazol-2-yl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108716901) has the molecular formula C29H27N3O6 and a molecular weight of 513.55 g/mol. Its IUPAC name is (4E)-1-(1H-benzimidazol-2-yl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(1H-benzimidazol-2-yl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 108716901
• Molecular Formula: C29H27N3O6
• Molecular Weight: 513.55 g/mol
• Exact Mass: 513.19
• IUPAC Name: (4E)-1-(1H-benzimidazol-2-yl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
• SMILES: CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccccc4[nH]3)C2c2ccc(O)c(OCC)c2)cc1
• InChI: InChI=1S/C29H27N3O6/c1-3-15-38-19-12-9-17(10-13-19)26(34)24-25(18-11-14-22(33)23(16-18)37-4-2)32(28(36)27(24)35)29-30-20-7-5-6-8-21(20)31-29/h5-14,16,25,33-34H,3-4,15H2,1-2H3,(H,30,31)/b26-24+
• InChIKey: RSQZIDNLAVQYKT-SHHOIMCASA-N
• XLogP: 5.08
• TPSA: 124.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.55
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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)-1-(1H-benzimidazol-2-yl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(1H-benzimidazol-2-yl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 108716901) is (4E)-1-(1H-benzimidazol-2-yl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-(1H-benzimidazol-2-yl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione is CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccccc4[nH]3)C2c2ccc(O)c(OCC)c2)cc1.

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

The InChIKey is RSQZIDNLAVQYKT-SHHOIMCASA-N. The full InChI is InChI=1S/C29H27N3O6/c1-3-15-38-19-12-9-17(10-13-19)26(34)24-25(18-11-14-22(33)23(16-18)37-4-2)32(28(36)27(24)35)29-30-20-7-5-6-8-21(20)31-29/h5-14,16,25,33-34H,3-4,15H2,1-2H3,(H,30,31)/b26-24+.

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

(4E)-1-(1H-benzimidazol-2-yl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 513.55 g/mol, XLogP of 5.08, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(1H-benzimidazol-2-yl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108716901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).