(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione

C33H36N4O3 — CID 108707533

IUPAC(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione
SMILESCc1cc2nc(N3C(=O)C(=O)/C(=C(/O)c4cc(C(C)(C)C)ccc4C)C3c3ccc(N(C)C)cc3)[nH]c2cc1C
InChIInChI=1S/C33H36N4O3/c1-18-9-12-22(33(4,5)6)17-24(18)29(38)27-28(21-10-13-23(14-11-21)36(7)8)37(31(40)30(27)39)32-34-25-15-19(2)20(3)16-26(25)35-32/h9-17,28,38H,1-8H3,(H,34,35)/b29-27+
InChIKeyUMHKLTOJCHJGES-ORIPQNMZSA-N
MW536.68 g/mol
LogP6.48
Rot. Bonds4

About (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione

(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 108707533) has the molecular formula C33H36N4O3 and a molecular weight of 536.68 g/mol. Its IUPAC name is (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione
PubChem CID108707533
Molecular FormulaC33H36N4O3
Molecular Weight536.68 g/mol
Exact Mass536.28
IUPAC Name(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione
SMILESCc1cc2nc(N3C(=O)C(=O)/C(=C(/O)c4cc(C(C)(C)C)ccc4C)C3c3ccc(N(C)C)cc3)[nH]c2cc1C
InChIInChI=1S/C33H36N4O3/c1-18-9-12-22(33(4,5)6)17-24(18)29(38)27-28(21-10-13-23(14-11-21)36(7)8)37(31(40)30(27)39)32-34-25-15-19(2)20(3)16-26(25)35-32/h9-17,28,38H,1-8H3,(H,34,35)/b29-27+
InChIKeyUMHKLTOJCHJGES-ORIPQNMZSA-N
XLogP6.48
TPSA89.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.68
LogP ≤ 56.48
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-(dimethylamino)phenyl]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 108707479
(4E)-5-[4-(dimethylamino)phenyl]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-[hydroxy-(2-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108707469
(4E)-5-[4-(dimethylamino)phenyl]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108707478
(4E)-5-[4-(dimethylamino)phenyl]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108707489
(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione
CID 108707555
(4E)-5-[4-(dimethylamino)phenyl]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108707518
(4E)-1-(1H-benzimidazol-2-yl)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108721000
2-[4-[(3E)-3-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-2-[4-(dimethylamino)phenyl]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
CID 108706418
(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108674556
(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(6-methoxy-1H-benzimidazol-2-yl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108700369
2-[4-(dimethylamino)phenyl]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2H-pyrrol-5-one
CID 108707525
(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606311

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione (CID 108707533) is (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione is Cc1cc2nc(N3C(=O)C(=O)/C(=C(/O)c4cc(C(C)(C)C)ccc4C)C3c3ccc(N(C)C)cc3)[nH]c2cc1C.
What is the InChIKey of (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione?
The InChIKey is UMHKLTOJCHJGES-ORIPQNMZSA-N. The full InChI is InChI=1S/C33H36N4O3/c1-18-9-12-22(33(4,5)6)17-24(18)29(38)27-28(21-10-13-23(14-11-21)36(7)8)37(31(40)30(27)39)32-34-25-15-19(2)20(3)16-26(25)35-32/h9-17,28,38H,1-8H3,(H,34,35)/b29-27+.
What are the key properties of (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione?
(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 536.68 g/mol, XLogP of 6.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108707533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).