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

C29H28N4O4 — CID 108707469

IUPAC(4E)-5-[4-(dimethylamino)phenyl]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-[hydroxy-(2-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCOc1ccccc1/C(O)=C1\C(=O)C(=O)N(c2nc3cc(C)c(C)cc3[nH]2)C1c1ccc(N(C)C)cc1
InChIInChI=1S/C29H28N4O4/c1-16-14-21-22(15-17(16)2)31-29(30-21)33-25(18-10-12-19(13-11-18)32(3)4)24(27(35)28(33)36)26(34)20-8-6-7-9-23(20)37-5/h6-15,25,34H,1-5H3,(H,30,31)/b26-24+
InChIKeyRQZBOQSLOAAMLE-SHHOIMCASA-N
MW496.57 g/mol
LogP4.88
Rot. Bonds5

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

(4E)-5-[4-(dimethylamino)phenyl]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-[hydroxy-(2-methoxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108707469) has the molecular formula C29H28N4O4 and a molecular weight of 496.57 g/mol. Its IUPAC name is (4E)-5-[4-(dimethylamino)phenyl]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-[hydroxy-(2-methoxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-5-[4-(dimethylamino)phenyl]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-[hydroxy-(2-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID108707469
Molecular FormulaC29H28N4O4
Molecular Weight496.57 g/mol
Exact Mass496.21
IUPAC Name(4E)-5-[4-(dimethylamino)phenyl]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-[hydroxy-(2-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCOc1ccccc1/C(O)=C1\C(=O)C(=O)N(c2nc3cc(C)c(C)cc3[nH]2)C1c1ccc(N(C)C)cc1
InChIInChI=1S/C29H28N4O4/c1-16-14-21-22(15-17(16)2)31-29(30-21)33-25(18-10-12-19(13-11-18)32(3)4)24(27(35)28(33)36)26(34)20-8-6-7-9-23(20)37-5/h6-15,25,34H,1-5H3,(H,30,31)/b26-24+
InChIKeyRQZBOQSLOAAMLE-SHHOIMCASA-N
XLogP4.88
TPSA98.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(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)-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)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione
CID 108707584
(4E)-5-[4-(dimethylamino)phenyl]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108707518
(4E)-5-[4-(dimethylamino)phenyl]-1-(6-fluoro-1H-benzimidazol-2-yl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108707578
(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)-4-[hydroxy-(2-methoxyphenyl)methylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108592623
(4E)-1-(1H-benzimidazol-2-yl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108641055
(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione
CID 108707636

Frequently Asked Questions

What is the IUPAC name of (4E)-5-[4-(dimethylamino)phenyl]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-[hydroxy-(2-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4E)-5-[4-(dimethylamino)phenyl]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-[hydroxy-(2-methoxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 108707469) is (4E)-5-[4-(dimethylamino)phenyl]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-[hydroxy-(2-methoxyphenyl)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-(2-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-5-[4-(dimethylamino)phenyl]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-[hydroxy-(2-methoxyphenyl)methylidene]pyrrolidine-2,3-dione is COc1ccccc1/C(O)=C1\C(=O)C(=O)N(c2nc3cc(C)c(C)cc3[nH]2)C1c1ccc(N(C)C)cc1.
What is the InChIKey of (4E)-5-[4-(dimethylamino)phenyl]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-[hydroxy-(2-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is RQZBOQSLOAAMLE-SHHOIMCASA-N. The full InChI is InChI=1S/C29H28N4O4/c1-16-14-21-22(15-17(16)2)31-29(30-21)33-25(18-10-12-19(13-11-18)32(3)4)24(27(35)28(33)36)26(34)20-8-6-7-9-23(20)37-5/h6-15,25,34H,1-5H3,(H,30,31)/b26-24+.
What are the key properties of (4E)-5-[4-(dimethylamino)phenyl]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-[hydroxy-(2-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?
(4E)-5-[4-(dimethylamino)phenyl]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-[hydroxy-(2-methoxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 496.57 g/mol, XLogP of 4.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 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-(2-methoxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108707469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).