(4E)-1-(1H-benzimidazol-2-yl)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione

C31H31N3O6 — CID 108701542

About (4E)-1-(1H-benzimidazol-2-yl)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione

(4E)-1-(1H-benzimidazol-2-yl)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108701542) has the molecular formula C31H31N3O6 and a molecular weight of 541.60 g/mol. Its IUPAC name is (4E)-1-(1H-benzimidazol-2-yl)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(1H-benzimidazol-2-yl)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 108701542
• Molecular Formula: C31H31N3O6
• Molecular Weight: 541.60 g/mol
• Exact Mass: 541.22
• IUPAC Name: (4E)-1-(1H-benzimidazol-2-yl)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione
• SMILES: COc1ccc(C2/C(=C(\O)c3cc(C(C)C)c(OC)cc3C)C(=O)C(=O)N2c2nc3ccccc3[nH]2)cc1OC
• InChI: InChI=1S/C31H31N3O6/c1-16(2)19-15-20(17(3)13-24(19)39-5)28(35)26-27(18-11-12-23(38-4)25(14-18)40-6)34(30(37)29(26)36)31-32-21-9-7-8-10-22(21)33-31/h7-16,27,35H,1-6H3,(H,32,33)/b28-26+
• InChIKey: HBSYTDNDLDEJEB-BYCLXTJYSA-N
• XLogP: 5.65
• TPSA: 113.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.60
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
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-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(1H-benzimidazol-2-yl)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione (CID 108701542) is (4E)-1-(1H-benzimidazol-2-yl)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-1-(1H-benzimidazol-2-yl)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-1-(1H-benzimidazol-2-yl)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione is COc1ccc(C2/C(=C(\O)c3cc(C(C)C)c(OC)cc3C)C(=O)C(=O)N2c2nc3ccccc3[nH]2)cc1OC.

What is the InChIKey of (4E)-1-(1H-benzimidazol-2-yl)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione?

The InChIKey is HBSYTDNDLDEJEB-BYCLXTJYSA-N. The full InChI is InChI=1S/C31H31N3O6/c1-16(2)19-15-20(17(3)13-24(19)39-5)28(35)26-27(18-11-12-23(38-4)25(14-18)40-6)34(30(37)29(26)36)31-32-21-9-7-8-10-22(21)33-31/h7-16,27,35H,1-6H3,(H,32,33)/b28-26+.

What are the key properties of (4E)-1-(1H-benzimidazol-2-yl)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione?

(4E)-1-(1H-benzimidazol-2-yl)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 541.60 g/mol, XLogP of 5.65, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(1H-benzimidazol-2-yl)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108701542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).