(4E)-1-(1H-benzimidazol-2-yl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-phenylpyrrolidine-2,3-dione

C28H25N3O4 — CID 108641052

IUPAC(4E)-1-(1H-benzimidazol-2-yl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-phenylpyrrolidine-2,3-dione
SMILESCC(C)COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccccc4[nH]3)C2c2ccccc2)cc1
InChIInChI=1S/C28H25N3O4/c1-17(2)16-35-20-14-12-19(13-15-20)25(32)23-24(18-8-4-3-5-9-18)31(27(34)26(23)33)28-29-21-10-6-7-11-22(21)30-28/h3-15,17,24,32H,16H2,1-2H3,(H,29,30)/b25-23+
InChIKeyNQFKQMLLCYKCGZ-WJTDDFOZSA-N
MW467.53 g/mol
LogP5.22
Rot. Bonds6

About (4E)-1-(1H-benzimidazol-2-yl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-phenylpyrrolidine-2,3-dione

(4E)-1-(1H-benzimidazol-2-yl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-phenylpyrrolidine-2,3-dione (PubChem CID 108641052) has the molecular formula C28H25N3O4 and a molecular weight of 467.53 g/mol. Its IUPAC name is (4E)-1-(1H-benzimidazol-2-yl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(1H-benzimidazol-2-yl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-phenylpyrrolidine-2,3-dione
PubChem CID108641052
Molecular FormulaC28H25N3O4
Molecular Weight467.53 g/mol
Exact Mass467.18
IUPAC Name(4E)-1-(1H-benzimidazol-2-yl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-phenylpyrrolidine-2,3-dione
SMILESCC(C)COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccccc4[nH]3)C2c2ccccc2)cc1
InChIInChI=1S/C28H25N3O4/c1-17(2)16-35-20-14-12-19(13-15-20)25(32)23-24(18-8-4-3-5-9-18)31(27(34)26(23)33)28-29-21-10-6-7-11-22(21)30-28/h3-15,17,24,32H,16H2,1-2H3,(H,29,30)/b25-23+
InChIKeyNQFKQMLLCYKCGZ-WJTDDFOZSA-N
XLogP5.22
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.53
LogP ≤ 55.22
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)-5-(4-tert-butylphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione
CID 108719943
(4E)-1-(1H-benzimidazol-2-yl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108585202
(4E)-1-(1H-benzimidazol-2-yl)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108711485
(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)-5-(furan-2-yl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 108657451
(4E)-1-(1H-benzimidazol-2-yl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108583437
(4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(4-hydroxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108616730
(4E)-1-(1H-benzimidazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108603348
(4E)-1-(1H-benzimidazol-2-yl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108716901
(4E)-1-(1H-benzimidazol-2-yl)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108720942
2-[(3E)-3-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-3H-benzimidazole-5-carboxylic acid
CID 108698582
(4E)-4-[hydroxy(phenyl)methylidene]-1-(6-methoxy-1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108698436

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(1H-benzimidazol-2-yl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-phenylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(1H-benzimidazol-2-yl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-phenylpyrrolidine-2,3-dione (CID 108641052) is (4E)-1-(1H-benzimidazol-2-yl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(1H-benzimidazol-2-yl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-phenylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(1H-benzimidazol-2-yl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-phenylpyrrolidine-2,3-dione is CC(C)COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccccc4[nH]3)C2c2ccccc2)cc1.
What is the InChIKey of (4E)-1-(1H-benzimidazol-2-yl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-phenylpyrrolidine-2,3-dione?
The InChIKey is NQFKQMLLCYKCGZ-WJTDDFOZSA-N. The full InChI is InChI=1S/C28H25N3O4/c1-17(2)16-35-20-14-12-19(13-15-20)25(32)23-24(18-8-4-3-5-9-18)31(27(34)26(23)33)28-29-21-10-6-7-11-22(21)30-28/h3-15,17,24,32H,16H2,1-2H3,(H,29,30)/b25-23+.
What are the key properties of (4E)-1-(1H-benzimidazol-2-yl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-phenylpyrrolidine-2,3-dione?
(4E)-1-(1H-benzimidazol-2-yl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-phenylpyrrolidine-2,3-dione has a molecular weight of 467.53 g/mol, XLogP of 5.22, 6 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)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 108641052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).