(4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(6-methoxy-1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione

C28H25N3O5 — CID 108698451

IUPAC(4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(6-methoxy-1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCCc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(OC)cc4[nH]3)C2c2ccc(OC)cc2)cc1
InChIInChI=1S/C28H25N3O5/c1-4-16-5-7-18(8-6-16)25(32)23-24(17-9-11-19(35-2)12-10-17)31(27(34)26(23)33)28-29-21-14-13-20(36-3)15-22(21)30-28/h5-15,24,32H,4H2,1-3H3,(H,29,30)/b25-23+
InChIKeyYEYRKQLRVNIUCN-WJTDDFOZSA-N
MW483.52 g/mol
LogP4.77
Rot. Bonds6

About (4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(6-methoxy-1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione

(4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(6-methoxy-1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108698451) has the molecular formula C28H25N3O5 and a molecular weight of 483.52 g/mol. Its IUPAC name is (4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(6-methoxy-1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(6-methoxy-1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108698451
Molecular FormulaC28H25N3O5
Molecular Weight483.52 g/mol
Exact Mass483.18
IUPAC Name(4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(6-methoxy-1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCCc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(OC)cc4[nH]3)C2c2ccc(OC)cc2)cc1
InChIInChI=1S/C28H25N3O5/c1-4-16-5-7-18(8-6-16)25(32)23-24(17-9-11-19(35-2)12-10-17)31(27(34)26(23)33)28-29-21-14-13-20(36-3)15-22(21)30-28/h5-15,24,32H,4H2,1-3H3,(H,29,30)/b25-23+
InChIKeyYEYRKQLRVNIUCN-WJTDDFOZSA-N
XLogP4.77
TPSA104.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 54.77
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)-4-[hydroxy(phenyl)methylidene]-1-(6-methoxy-1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108698436
(4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108721048
(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(6-methoxy-1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108698462
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione
CID 108707689
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(6-methoxy-1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108698481
(4E)-5-[4-(dimethylamino)phenyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione
CID 108707581
(4E)-1-(1H-benzimidazol-2-yl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108583437
2-[(3E)-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-3H-benzimidazole-5-carboxylic acid
CID 108698566
(4E)-1-(1H-benzimidazol-2-yl)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108711485
(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(6-methoxy-1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108698447
(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-[(4-ethylphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108575483

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(6-methoxy-1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(6-methoxy-1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione (CID 108698451) is (4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(6-methoxy-1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(6-methoxy-1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(6-methoxy-1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione is CCc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(OC)cc4[nH]3)C2c2ccc(OC)cc2)cc1.
What is the InChIKey of (4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(6-methoxy-1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is YEYRKQLRVNIUCN-WJTDDFOZSA-N. The full InChI is InChI=1S/C28H25N3O5/c1-4-16-5-7-18(8-6-16)25(32)23-24(17-9-11-19(35-2)12-10-17)31(27(34)26(23)33)28-29-21-14-13-20(36-3)15-22(21)30-28/h5-15,24,32H,4H2,1-3H3,(H,29,30)/b25-23+.
What are the key properties of (4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(6-methoxy-1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
(4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(6-methoxy-1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 483.52 g/mol, XLogP of 4.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(6-methoxy-1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108698451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).