(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(6-fluoro-1H-benzimidazol-2-yl)-5-phenylpyrrolidine-2,3-dione

C25H17ClFN3O4 — CID 108599758

IUPAC(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(6-fluoro-1H-benzimidazol-2-yl)-5-phenylpyrrolidine-2,3-dione
SMILESCOc1ccc(Cl)c(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(F)cc4[nH]3)C2c2ccccc2)c1
InChIInChI=1S/C25H17ClFN3O4/c1-34-15-8-9-17(26)16(12-15)22(31)20-21(13-5-3-2-4-6-13)30(24(33)23(20)32)25-28-18-10-7-14(27)11-19(18)29-25/h2-12,21,31H,1H3,(H,28,29)/b22-20+
InChIKeyBHJLWDQHMHYVLV-LSDHQDQOSA-N
MW477.88 g/mol
LogP4.99
Rot. Bonds4

About (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(6-fluoro-1H-benzimidazol-2-yl)-5-phenylpyrrolidine-2,3-dione

(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(6-fluoro-1H-benzimidazol-2-yl)-5-phenylpyrrolidine-2,3-dione (PubChem CID 108599758) has the molecular formula C25H17ClFN3O4 and a molecular weight of 477.88 g/mol. Its IUPAC name is (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(6-fluoro-1H-benzimidazol-2-yl)-5-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(6-fluoro-1H-benzimidazol-2-yl)-5-phenylpyrrolidine-2,3-dione
PubChem CID108599758
Molecular FormulaC25H17ClFN3O4
Molecular Weight477.88 g/mol
Exact Mass477.09
IUPAC Name(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(6-fluoro-1H-benzimidazol-2-yl)-5-phenylpyrrolidine-2,3-dione
SMILESCOc1ccc(Cl)c(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(F)cc4[nH]3)C2c2ccccc2)c1
InChIInChI=1S/C25H17ClFN3O4/c1-34-15-8-9-17(26)16(12-15)22(31)20-21(13-5-3-2-4-6-13)30(24(33)23(20)32)25-28-18-10-7-14(27)11-19(18)29-25/h2-12,21,31H,1H3,(H,28,29)/b22-20+
InChIKeyBHJLWDQHMHYVLV-LSDHQDQOSA-N
XLogP4.99
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.88
LogP ≤ 54.99
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'}

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Related Compounds

(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(6-methoxy-1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108698481
(4E)-5-(4-tert-butylphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione
CID 108719997
(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-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108592591
(4E)-4-[hydroxy(phenyl)methylidene]-1-(6-methoxy-1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108698436
(4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione
CID 108707584
(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(6-methoxy-1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108698447
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-phenylpyrrolidine-2,3-dione
CID 108637948
(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(6-methoxy-1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108698462
(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione
CID 108707636
(4E)-1-(1H-benzimidazol-2-yl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 108601867
(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione
CID 108707588

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(6-fluoro-1H-benzimidazol-2-yl)-5-phenylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(6-fluoro-1H-benzimidazol-2-yl)-5-phenylpyrrolidine-2,3-dione (CID 108599758) is (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(6-fluoro-1H-benzimidazol-2-yl)-5-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(6-fluoro-1H-benzimidazol-2-yl)-5-phenylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(6-fluoro-1H-benzimidazol-2-yl)-5-phenylpyrrolidine-2,3-dione is COc1ccc(Cl)c(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(F)cc4[nH]3)C2c2ccccc2)c1.
What is the InChIKey of (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(6-fluoro-1H-benzimidazol-2-yl)-5-phenylpyrrolidine-2,3-dione?
The InChIKey is BHJLWDQHMHYVLV-LSDHQDQOSA-N. The full InChI is InChI=1S/C25H17ClFN3O4/c1-34-15-8-9-17(26)16(12-15)22(31)20-21(13-5-3-2-4-6-13)30(24(33)23(20)32)25-28-18-10-7-14(27)11-19(18)29-25/h2-12,21,31H,1H3,(H,28,29)/b22-20+.
What are the key properties of (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(6-fluoro-1H-benzimidazol-2-yl)-5-phenylpyrrolidine-2,3-dione?
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(6-fluoro-1H-benzimidazol-2-yl)-5-phenylpyrrolidine-2,3-dione has a molecular weight of 477.88 g/mol, XLogP of 4.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(6-fluoro-1H-benzimidazol-2-yl)-5-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 108599758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).