(4E)-1-(1H-benzimidazol-2-yl)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione

C24H17ClN4O4 — CID 108592591

IUPAC(4E)-1-(1H-benzimidazol-2-yl)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCOc1ccc(Cl)c(/C(O)=C2\C(=O)C(=O)N(c3nc4ccccc4[nH]3)C2c2cccnc2)c1
InChIInChI=1S/C24H17ClN4O4/c1-33-14-8-9-16(25)15(11-14)21(30)19-20(13-5-4-10-26-12-13)29(23(32)22(19)31)24-27-17-6-2-3-7-18(17)28-24/h2-12,20,30H,1H3,(H,27,28)/b21-19+
InChIKeyIROUPRQXTUGFAN-XUTLUUPISA-N
MW460.88 g/mol
LogP4.25
Rot. Bonds4

About (4E)-1-(1H-benzimidazol-2-yl)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione

(4E)-1-(1H-benzimidazol-2-yl)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 108592591) has the molecular formula C24H17ClN4O4 and a molecular weight of 460.88 g/mol. Its IUPAC name is (4E)-1-(1H-benzimidazol-2-yl)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(1H-benzimidazol-2-yl)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
PubChem CID108592591
Molecular FormulaC24H17ClN4O4
Molecular Weight460.88 g/mol
Exact Mass460.09
IUPAC Name(4E)-1-(1H-benzimidazol-2-yl)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCOc1ccc(Cl)c(/C(O)=C2\C(=O)C(=O)N(c3nc4ccccc4[nH]3)C2c2cccnc2)c1
InChIInChI=1S/C24H17ClN4O4/c1-33-14-8-9-16(25)15(11-14)21(30)19-20(13-5-4-10-26-12-13)29(23(32)22(19)31)24-27-17-6-2-3-7-18(17)28-24/h2-12,20,30H,1H3,(H,27,28)/b21-19+
InChIKeyIROUPRQXTUGFAN-XUTLUUPISA-N
XLogP4.25
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.88
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

(4E)-1-(1H-benzimidazol-2-yl)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108592560
(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-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108592558
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(6-methoxy-1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108698481
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(6-fluoro-1H-benzimidazol-2-yl)-5-phenylpyrrolidine-2,3-dione
CID 108599758
(4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108592651
(4E)-1-(1H-benzimidazol-2-yl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108592565
(4E)-4-[hydroxy-(2-methoxyphenyl)methylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108592623
(4E)-1-(1H-benzimidazol-2-yl)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108641025
(4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108592629
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629670
(4E)-1-(1H-benzimidazol-2-yl)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108590550

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(1H-benzimidazol-2-yl)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(1H-benzimidazol-2-yl)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione (CID 108592591) is (4E)-1-(1H-benzimidazol-2-yl)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(1H-benzimidazol-2-yl)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(1H-benzimidazol-2-yl)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione is COc1ccc(Cl)c(/C(O)=C2\C(=O)C(=O)N(c3nc4ccccc4[nH]3)C2c2cccnc2)c1.
What is the InChIKey of (4E)-1-(1H-benzimidazol-2-yl)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The InChIKey is IROUPRQXTUGFAN-XUTLUUPISA-N. The full InChI is InChI=1S/C24H17ClN4O4/c1-33-14-8-9-16(25)15(11-14)21(30)19-20(13-5-4-10-26-12-13)29(23(32)22(19)31)24-27-17-6-2-3-7-18(17)28-24/h2-12,20,30H,1H3,(H,27,28)/b21-19+.
What are the key properties of (4E)-1-(1H-benzimidazol-2-yl)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
(4E)-1-(1H-benzimidazol-2-yl)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione has a molecular weight of 460.88 g/mol, XLogP of 4.25, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(1H-benzimidazol-2-yl)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108592591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).