(4E)-1-(1H-benzimidazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione

C25H18FN3O4 — CID 108603348

IUPAC(4E)-1-(1H-benzimidazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccccc4[nH]3)C2c2ccccc2F)cc1
InChIInChI=1S/C25H18FN3O4/c1-33-15-12-10-14(11-13-15)22(30)20-21(16-6-2-3-7-17(16)26)29(24(32)23(20)31)25-27-18-8-4-5-9-19(18)28-25/h2-13,21,30H,1H3,(H,27,28)/b22-20+
InChIKeyHYQGKENERPUSLG-LSDHQDQOSA-N
MW443.43 g/mol
LogP4.34
Rot. Bonds4

About (4E)-1-(1H-benzimidazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione

(4E)-1-(1H-benzimidazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108603348) has the molecular formula C25H18FN3O4 and a molecular weight of 443.43 g/mol. Its IUPAC name is (4E)-1-(1H-benzimidazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(1H-benzimidazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID108603348
Molecular FormulaC25H18FN3O4
Molecular Weight443.43 g/mol
Exact Mass443.13
IUPAC Name(4E)-1-(1H-benzimidazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccccc4[nH]3)C2c2ccccc2F)cc1
InChIInChI=1S/C25H18FN3O4/c1-33-15-12-10-14(11-13-15)22(30)20-21(16-6-2-3-7-17(16)26)29(24(32)23(20)31)25-27-18-8-4-5-9-19(18)28-25/h2-13,21,30H,1H3,(H,27,28)/b22-20+
InChIKeyHYQGKENERPUSLG-LSDHQDQOSA-N
XLogP4.34
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.43
LogP ≤ 54.34
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)-1-(1H-benzimidazol-2-yl)-5-(furan-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108657494
(4E)-1-(1H-benzimidazol-2-yl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 108603318
(4E)-1-(1H-benzimidazol-2-yl)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 108603291
(4E)-1-(1H-benzimidazol-2-yl)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108711485
(4E)-4-[hydroxy(phenyl)methylidene]-1-(6-methoxy-1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108698436
(5R)-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-methylpyrrolidine-2,3-dione
CID 701358
(4E)-1-(1H-benzimidazol-2-yl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108641052
(4E)-1-(1H-benzimidazol-2-yl)-5-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 108583422
(4E)-1-(1H-benzimidazol-2-yl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 108601867
(4E)-1-(6-fluoro-1H-benzimidazol-2-yl)-5-(furan-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108608908
4-[2-(2-fluorophenyl)-3-[hydroxy-(4-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide
CID 74605167
4-[(2R)-2-(2-fluorophenyl)-3-[hydroxy-(4-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide
CID 30088487

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(1H-benzimidazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(1H-benzimidazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 108603348) is (4E)-1-(1H-benzimidazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(1H-benzimidazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(1H-benzimidazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccccc4[nH]3)C2c2ccccc2F)cc1.
What is the InChIKey of (4E)-1-(1H-benzimidazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is HYQGKENERPUSLG-LSDHQDQOSA-N. The full InChI is InChI=1S/C25H18FN3O4/c1-33-15-12-10-14(11-13-15)22(30)20-21(16-6-2-3-7-17(16)26)29(24(32)23(20)31)25-27-18-8-4-5-9-19(18)28-25/h2-13,21,30H,1H3,(H,27,28)/b22-20+.
What are the key properties of (4E)-1-(1H-benzimidazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?
(4E)-1-(1H-benzimidazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 443.43 g/mol, XLogP of 4.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(1H-benzimidazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108603348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).