(4E)-5-(4-tert-butylphenyl)-1-(6-fluoro-1H-benzimidazol-2-yl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione

C33H34FN3O4 — CID 108720048

IUPAC(4E)-5-(4-tert-butylphenyl)-1-(6-fluoro-1H-benzimidazol-2-yl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
SMILESCc1cc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(F)cc4[nH]3)C2c2ccc(C(C)(C)C)cc2)ccc1OCC(C)C
InChIInChI=1S/C33H34FN3O4/c1-18(2)17-41-26-14-9-21(15-19(26)3)29(38)27-28(20-7-10-22(11-8-20)33(4,5)6)37(31(40)30(27)39)32-35-24-13-12-23(34)16-25(24)36-32/h7-16,18,28,38H,17H2,1-6H3,(H,35,36)/b29-27+
InChIKeyIOQNYXVOLVBAAW-ORIPQNMZSA-N
MW555.65 g/mol
LogP6.97
Rot. Bonds6

About (4E)-5-(4-tert-butylphenyl)-1-(6-fluoro-1H-benzimidazol-2-yl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione

(4E)-5-(4-tert-butylphenyl)-1-(6-fluoro-1H-benzimidazol-2-yl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione (PubChem CID 108720048) has the molecular formula C33H34FN3O4 and a molecular weight of 555.65 g/mol. Its IUPAC name is (4E)-5-(4-tert-butylphenyl)-1-(6-fluoro-1H-benzimidazol-2-yl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-5-(4-tert-butylphenyl)-1-(6-fluoro-1H-benzimidazol-2-yl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
PubChem CID108720048
Molecular FormulaC33H34FN3O4
Molecular Weight555.65 g/mol
Exact Mass555.25
IUPAC Name(4E)-5-(4-tert-butylphenyl)-1-(6-fluoro-1H-benzimidazol-2-yl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
SMILESCc1cc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(F)cc4[nH]3)C2c2ccc(C(C)(C)C)cc2)ccc1OCC(C)C
InChIInChI=1S/C33H34FN3O4/c1-18(2)17-41-26-14-9-21(15-19(26)3)29(38)27-28(20-7-10-22(11-8-20)33(4,5)6)37(31(40)30(27)39)32-35-24-13-12-23(34)16-25(24)36-32/h7-16,18,28,38H,17H2,1-6H3,(H,35,36)/b29-27+
InChIKeyIOQNYXVOLVBAAW-ORIPQNMZSA-N
XLogP6.97
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.65
LogP ≤ 56.97
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

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
2-[(3E)-3-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]-3H-benzimidazole-5-carboxylic acid
CID 108715354
(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)-5-(4-tert-butylphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione
CID 108719908
(4E)-5-(4-tert-butylphenyl)-1-(6-fluoro-1H-benzimidazol-2-yl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108720029
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione
CID 108719986
(4E)-5-(4-tert-butylphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione
CID 108719997
(4Z)-1-(4-tert-butylphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108598133
(4Z)-5-(4-fluorophenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(2-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108642356
(4E)-1-(3,4-difluorophenyl)-5-(4-fluorophenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 108600807
2-[(3E)-3-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]-3H-benzimidazole-5-carboxylic acid
CID 108709756
(4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-propylpyrrolidine-2,3-dione
CID 108620882

Frequently Asked Questions

What is the IUPAC name of (4E)-5-(4-tert-butylphenyl)-1-(6-fluoro-1H-benzimidazol-2-yl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4E)-5-(4-tert-butylphenyl)-1-(6-fluoro-1H-benzimidazol-2-yl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione (CID 108720048) is (4E)-5-(4-tert-butylphenyl)-1-(6-fluoro-1H-benzimidazol-2-yl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-5-(4-tert-butylphenyl)-1-(6-fluoro-1H-benzimidazol-2-yl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-5-(4-tert-butylphenyl)-1-(6-fluoro-1H-benzimidazol-2-yl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione is Cc1cc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(F)cc4[nH]3)C2c2ccc(C(C)(C)C)cc2)ccc1OCC(C)C.
What is the InChIKey of (4E)-5-(4-tert-butylphenyl)-1-(6-fluoro-1H-benzimidazol-2-yl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione?
The InChIKey is IOQNYXVOLVBAAW-ORIPQNMZSA-N. The full InChI is InChI=1S/C33H34FN3O4/c1-18(2)17-41-26-14-9-21(15-19(26)3)29(38)27-28(20-7-10-22(11-8-20)33(4,5)6)37(31(40)30(27)39)32-35-24-13-12-23(34)16-25(24)36-32/h7-16,18,28,38H,17H2,1-6H3,(H,35,36)/b29-27+.
What are the key properties of (4E)-5-(4-tert-butylphenyl)-1-(6-fluoro-1H-benzimidazol-2-yl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione?
(4E)-5-(4-tert-butylphenyl)-1-(6-fluoro-1H-benzimidazol-2-yl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione has a molecular weight of 555.65 g/mol, XLogP of 6.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-(4-tert-butylphenyl)-1-(6-fluoro-1H-benzimidazol-2-yl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108720048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).