(4E)-1-(5,6-difluoro-1H-benzimidazol-2-yl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione

C27H21F2N3O4 — CID 108700249

IUPAC(4E)-1-(5,6-difluoro-1H-benzimidazol-2-yl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1cccc(C2/C(=C(\O)c3cc(C)ccc3C)C(=O)C(=O)N2c2nc3cc(F)c(F)cc3[nH]2)c1
InChIInChI=1S/C27H21F2N3O4/c1-13-7-8-14(2)17(9-13)24(33)22-23(15-5-4-6-16(10-15)36-3)32(26(35)25(22)34)27-30-20-11-18(28)19(29)12-21(20)31-27/h4-12,23,33H,1-3H3,(H,30,31)/b24-22+
InChIKeyZNAFAEFVSIUHAD-ZNTNEXAZSA-N
MW489.48 g/mol
LogP5.09
Rot. Bonds4

About (4E)-1-(5,6-difluoro-1H-benzimidazol-2-yl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione

(4E)-1-(5,6-difluoro-1H-benzimidazol-2-yl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108700249) has the molecular formula C27H21F2N3O4 and a molecular weight of 489.48 g/mol. Its IUPAC name is (4E)-1-(5,6-difluoro-1H-benzimidazol-2-yl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(5,6-difluoro-1H-benzimidazol-2-yl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108700249
Molecular FormulaC27H21F2N3O4
Molecular Weight489.48 g/mol
Exact Mass489.15
IUPAC Name(4E)-1-(5,6-difluoro-1H-benzimidazol-2-yl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1cccc(C2/C(=C(\O)c3cc(C)ccc3C)C(=O)C(=O)N2c2nc3cc(F)c(F)cc3[nH]2)c1
InChIInChI=1S/C27H21F2N3O4/c1-13-7-8-14(2)17(9-13)24(33)22-23(15-5-4-6-16(10-15)36-3)32(26(35)25(22)34)27-30-20-11-18(28)19(29)12-21(20)31-27/h4-12,23,33H,1-3H3,(H,30,31)/b24-22+
InChIKeyZNAFAEFVSIUHAD-ZNTNEXAZSA-N
XLogP5.09
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.48
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

Analyze (4E)-1-(5,6-difluoro-1H-benzimidazol-2-yl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(5,6-difluoro-1H-benzimidazol-2-yl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108700265
(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(6-methoxy-1H-benzimidazol-2-yl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108700369
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108576995
(4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(5,6-difluoro-1H-benzimidazol-2-yl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108700237
2-[(3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-3H-benzimidazole-5-carboxylic acid
CID 108700435
(4E)-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108700151
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108699588
(4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108700142
(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(6-methoxy-1H-benzimidazol-2-yl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108700313
(4E)-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108715241
(4E)-1-(1H-benzimidazol-2-yl)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108585205
(4E)-1-(1H-benzimidazol-2-yl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108585178

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(5,6-difluoro-1H-benzimidazol-2-yl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(5,6-difluoro-1H-benzimidazol-2-yl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione (CID 108700249) is (4E)-1-(5,6-difluoro-1H-benzimidazol-2-yl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(5,6-difluoro-1H-benzimidazol-2-yl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(5,6-difluoro-1H-benzimidazol-2-yl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione is COc1cccc(C2/C(=C(\O)c3cc(C)ccc3C)C(=O)C(=O)N2c2nc3cc(F)c(F)cc3[nH]2)c1.
What is the InChIKey of (4E)-1-(5,6-difluoro-1H-benzimidazol-2-yl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is ZNAFAEFVSIUHAD-ZNTNEXAZSA-N. The full InChI is InChI=1S/C27H21F2N3O4/c1-13-7-8-14(2)17(9-13)24(33)22-23(15-5-4-6-16(10-15)36-3)32(26(35)25(22)34)27-30-20-11-18(28)19(29)12-21(20)31-27/h4-12,23,33H,1-3H3,(H,30,31)/b24-22+.
What are the key properties of (4E)-1-(5,6-difluoro-1H-benzimidazol-2-yl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?
(4E)-1-(5,6-difluoro-1H-benzimidazol-2-yl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 489.48 g/mol, XLogP of 5.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(5,6-difluoro-1H-benzimidazol-2-yl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108700249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).