(4E)-5-[4-(dimethylamino)phenyl]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione

C28H26N4O3 — CID 108707479

IUPAC(4E)-5-[4-(dimethylamino)phenyl]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
SMILESCc1cc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccccc4)C3c3ccc(N(C)C)cc3)[nH]c2cc1C
InChIInChI=1S/C28H26N4O3/c1-16-14-21-22(15-17(16)2)30-28(29-21)32-24(18-10-12-20(13-11-18)31(3)4)23(26(34)27(32)35)25(33)19-8-6-5-7-9-19/h5-15,24,33H,1-4H3,(H,29,30)/b25-23+
InChIKeyVDCXLCXMZYPWHZ-WJTDDFOZSA-N
MW466.54 g/mol
LogP4.87
Rot. Bonds4

About (4E)-5-[4-(dimethylamino)phenyl]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione

(4E)-5-[4-(dimethylamino)phenyl]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108707479) has the molecular formula C28H26N4O3 and a molecular weight of 466.54 g/mol. Its IUPAC name is (4E)-5-[4-(dimethylamino)phenyl]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-5-[4-(dimethylamino)phenyl]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID108707479
Molecular FormulaC28H26N4O3
Molecular Weight466.54 g/mol
Exact Mass466.20
IUPAC Name(4E)-5-[4-(dimethylamino)phenyl]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
SMILESCc1cc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccccc4)C3c3ccc(N(C)C)cc3)[nH]c2cc1C
InChIInChI=1S/C28H26N4O3/c1-16-14-21-22(15-17(16)2)30-28(29-21)32-24(18-10-12-20(13-11-18)31(3)4)23(26(34)27(32)35)25(33)19-8-6-5-7-9-19/h5-15,24,33H,1-4H3,(H,29,30)/b25-23+
InChIKeyVDCXLCXMZYPWHZ-WJTDDFOZSA-N
XLogP4.87
TPSA89.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 54.87
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-(2-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108707469
(4E)-5-[4-(dimethylamino)phenyl]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108707518
(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
(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)-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-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108707489
(4E)-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108698404
(4E)-5-[4-(dimethylamino)phenyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione
CID 108707581
(4E)-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-(furan-2-yl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 108608772
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione
CID 108707689
(4E)-4-[hydroxy(phenyl)methylidene]-1-(6-methoxy-1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108698436
(4E)-1-(1H-benzimidazol-2-yl)-5-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 108583422

Frequently Asked Questions

What is the IUPAC name of (4E)-5-[4-(dimethylamino)phenyl]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4E)-5-[4-(dimethylamino)phenyl]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione (CID 108707479) is (4E)-5-[4-(dimethylamino)phenyl]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-5-[4-(dimethylamino)phenyl]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-5-[4-(dimethylamino)phenyl]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione is Cc1cc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccccc4)C3c3ccc(N(C)C)cc3)[nH]c2cc1C.
What is the InChIKey of (4E)-5-[4-(dimethylamino)phenyl]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is VDCXLCXMZYPWHZ-WJTDDFOZSA-N. The full InChI is InChI=1S/C28H26N4O3/c1-16-14-21-22(15-17(16)2)30-28(29-21)32-24(18-10-12-20(13-11-18)31(3)4)23(26(34)27(32)35)25(33)19-8-6-5-7-9-19/h5-15,24,33H,1-4H3,(H,29,30)/b25-23+.
What are the key properties of (4E)-5-[4-(dimethylamino)phenyl]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?
(4E)-5-[4-(dimethylamino)phenyl]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 466.54 g/mol, XLogP of 4.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-[4-(dimethylamino)phenyl]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108707479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).