(4E)-4-[cyclopenta-1,3-dien-1-yl(hydroxy)methylidene]-5-(2,4-dimethoxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione

C24H25N3O5 — CID 58257312

IUPAC(4E)-4-[cyclopenta-1,3-dien-1-yl(hydroxy)methylidene]-5-(2,4-dimethoxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C2/C(=C(\O)C3=CC=CC3)C(=O)C(=O)N2CCCn2ccnc2)c(OC)c1
InChIInChI=1S/C24H25N3O5/c1-31-17-8-9-18(19(14-17)32-2)21-20(22(28)16-6-3-4-7-16)23(29)24(30)27(21)12-5-11-26-13-10-25-15-26/h3-4,6,8-10,13-15,21,28H,5,7,11-12H2,1-2H3/b22-20+
InChIKeyDPHZLAGOTDTOQG-LSDHQDQOSA-N
MW435.48 g/mol
LogP3.14
Rot. Bonds8

About (4E)-4-[cyclopenta-1,3-dien-1-yl(hydroxy)methylidene]-5-(2,4-dimethoxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione

(4E)-4-[cyclopenta-1,3-dien-1-yl(hydroxy)methylidene]-5-(2,4-dimethoxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione (PubChem CID 58257312) has the molecular formula C24H25N3O5 and a molecular weight of 435.48 g/mol. Its IUPAC name is (4E)-4-[cyclopenta-1,3-dien-1-yl(hydroxy)methylidene]-5-(2,4-dimethoxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[cyclopenta-1,3-dien-1-yl(hydroxy)methylidene]-5-(2,4-dimethoxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
PubChem CID58257312
Molecular FormulaC24H25N3O5
Molecular Weight435.48 g/mol
Exact Mass435.18
IUPAC Name(4E)-4-[cyclopenta-1,3-dien-1-yl(hydroxy)methylidene]-5-(2,4-dimethoxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C2/C(=C(\O)C3=CC=CC3)C(=O)C(=O)N2CCCn2ccnc2)c(OC)c1
InChIInChI=1S/C24H25N3O5/c1-31-17-8-9-18(19(14-17)32-2)21-20(22(28)16-6-3-4-7-16)23(29)24(30)27(21)12-5-11-26-13-10-25-15-26/h3-4,6,8-10,13-15,21,28H,5,7,11-12H2,1-2H3/b22-20+
InChIKeyDPHZLAGOTDTOQG-LSDHQDQOSA-N
XLogP3.14
TPSA93.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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,5S)-5-(2,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 98113151
(4E,5R)-5-(2,4-dimethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 98323356
(5S)-5-(2,4-dimethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 1119716
(4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,4-dimethoxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 5443989
(2R)-3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one
CID 1112620
(5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2,5-dimethoxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 41031179
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 1125618
4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 3364371
(4Z)-5-(2,3-dimethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 23768489
5-(2,3-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 2918571
4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,3-dimethoxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 2917696
4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 3365905

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[cyclopenta-1,3-dien-1-yl(hydroxy)methylidene]-5-(2,4-dimethoxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[cyclopenta-1,3-dien-1-yl(hydroxy)methylidene]-5-(2,4-dimethoxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione (CID 58257312) is (4E)-4-[cyclopenta-1,3-dien-1-yl(hydroxy)methylidene]-5-(2,4-dimethoxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[cyclopenta-1,3-dien-1-yl(hydroxy)methylidene]-5-(2,4-dimethoxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[cyclopenta-1,3-dien-1-yl(hydroxy)methylidene]-5-(2,4-dimethoxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione is COc1ccc(C2/C(=C(\O)C3=CC=CC3)C(=O)C(=O)N2CCCn2ccnc2)c(OC)c1.
What is the InChIKey of (4E)-4-[cyclopenta-1,3-dien-1-yl(hydroxy)methylidene]-5-(2,4-dimethoxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione?
The InChIKey is DPHZLAGOTDTOQG-LSDHQDQOSA-N. The full InChI is InChI=1S/C24H25N3O5/c1-31-17-8-9-18(19(14-17)32-2)21-20(22(28)16-6-3-4-7-16)23(29)24(30)27(21)12-5-11-26-13-10-25-15-26/h3-4,6,8-10,13-15,21,28H,5,7,11-12H2,1-2H3/b22-20+.
What are the key properties of (4E)-4-[cyclopenta-1,3-dien-1-yl(hydroxy)methylidene]-5-(2,4-dimethoxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione?
(4E)-4-[cyclopenta-1,3-dien-1-yl(hydroxy)methylidene]-5-(2,4-dimethoxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione has a molecular weight of 435.48 g/mol, XLogP of 3.14, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[cyclopenta-1,3-dien-1-yl(hydroxy)methylidene]-5-(2,4-dimethoxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 58257312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).