(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-(furan-2-yl)pyrrolidine-2,3-dione

C24H18ClN3O4 — CID 108608798

IUPAC(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-(furan-2-yl)pyrrolidine-2,3-dione
SMILESCc1cc2nc(N3C(=O)C(=O)/C(=C(/O)c4cccc(Cl)c4)C3c3ccco3)[nH]c2cc1C
InChIInChI=1S/C24H18ClN3O4/c1-12-9-16-17(10-13(12)2)27-24(26-16)28-20(18-7-4-8-32-18)19(22(30)23(28)31)21(29)14-5-3-6-15(25)11-14/h3-11,20,29H,1-2H3,(H,26,27)/b21-19+
InChIKeyHYCCFFSZWBRTFX-XUTLUUPISA-N
MW447.88 g/mol
LogP5.05
Rot. Bonds3

About (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-(furan-2-yl)pyrrolidine-2,3-dione

(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-(furan-2-yl)pyrrolidine-2,3-dione (PubChem CID 108608798) has the molecular formula C24H18ClN3O4 and a molecular weight of 447.88 g/mol. Its IUPAC name is (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-(furan-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-(furan-2-yl)pyrrolidine-2,3-dione
PubChem CID108608798
Molecular FormulaC24H18ClN3O4
Molecular Weight447.88 g/mol
Exact Mass447.10
IUPAC Name(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-(furan-2-yl)pyrrolidine-2,3-dione
SMILESCc1cc2nc(N3C(=O)C(=O)/C(=C(/O)c4cccc(Cl)c4)C3c3ccco3)[nH]c2cc1C
InChIInChI=1S/C24H18ClN3O4/c1-12-9-16-17(10-13(12)2)27-24(26-16)28-20(18-7-4-8-32-18)19(22(30)23(28)31)21(29)14-5-3-6-15(25)11-14/h3-11,20,29H,1-2H3,(H,26,27)/b21-19+
InChIKeyHYCCFFSZWBRTFX-XUTLUUPISA-N
XLogP5.05
TPSA99.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.88
LogP ≤ 55.05
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)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-(furan-2-yl)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)-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-(furan-2-yl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 108608772
(4E)-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108608777
(4E)-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108608767
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108608769
(4E)-1-(6-fluoro-1H-benzimidazol-2-yl)-5-(furan-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108608908
(4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(6-fluoro-1H-benzimidazol-2-yl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108608874
(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108723808
(4E)-1-(6-fluoro-1H-benzimidazol-2-yl)-5-(furan-2-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 108608888
(4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione
CID 108608724
(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(6-methoxy-1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108698462
(4E)-1-(1H-benzimidazol-2-yl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108657466
(4E)-1-(1H-benzimidazol-2-yl)-5-(furan-2-yl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 108657451

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-(furan-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-(furan-2-yl)pyrrolidine-2,3-dione (CID 108608798) is (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-(furan-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-(furan-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-(furan-2-yl)pyrrolidine-2,3-dione is Cc1cc2nc(N3C(=O)C(=O)/C(=C(/O)c4cccc(Cl)c4)C3c3ccco3)[nH]c2cc1C.
What is the InChIKey of (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-(furan-2-yl)pyrrolidine-2,3-dione?
The InChIKey is HYCCFFSZWBRTFX-XUTLUUPISA-N. The full InChI is InChI=1S/C24H18ClN3O4/c1-12-9-16-17(10-13(12)2)27-24(26-16)28-20(18-7-4-8-32-18)19(22(30)23(28)31)21(29)14-5-3-6-15(25)11-14/h3-11,20,29H,1-2H3,(H,26,27)/b21-19+.
What are the key properties of (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-(furan-2-yl)pyrrolidine-2,3-dione?
(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-(furan-2-yl)pyrrolidine-2,3-dione has a molecular weight of 447.88 g/mol, XLogP of 5.05, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-(furan-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108608798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).