4-[(3Z)-2-(2,5-dimethoxyphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid

C24H25NO7 — CID 6614963

IUPAC4-[(3Z)-2-(2,5-dimethoxyphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid
SMILESCOc1ccc(OC)c(C2/C(=C(/O)c3ccc(C)cc3)C(=O)C(=O)N2CCCC(=O)O)c1
InChIInChI=1S/C24H25NO7/c1-14-6-8-15(9-7-14)22(28)20-21(17-13-16(31-2)10-11-18(17)32-3)25(24(30)23(20)29)12-4-5-19(26)27/h6-11,13,21,28H,4-5,12H2,1-3H3,(H,26,27)/b22-20-
InChIKeyVTAOSNQCSSLAIV-XDOYNYLZSA-N
MW439.46 g/mol
LogP3.30
Rot. Bonds8

About 4-[(3Z)-2-(2,5-dimethoxyphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid

4-[(3Z)-2-(2,5-dimethoxyphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid (PubChem CID 6614963) has the molecular formula C24H25NO7 and a molecular weight of 439.46 g/mol. Its IUPAC name is 4-[(3Z)-2-(2,5-dimethoxyphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[(3Z)-2-(2,5-dimethoxyphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid
PubChem CID6614963
Molecular FormulaC24H25NO7
Molecular Weight439.46 g/mol
Exact Mass439.16
IUPAC Name4-[(3Z)-2-(2,5-dimethoxyphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid
SMILESCOc1ccc(OC)c(C2/C(=C(/O)c3ccc(C)cc3)C(=O)C(=O)N2CCCC(=O)O)c1
InChIInChI=1S/C24H25NO7/c1-14-6-8-15(9-7-14)22(28)20-21(17-13-16(31-2)10-11-18(17)32-3)25(24(30)23(20)29)12-4-5-19(26)27/h6-11,13,21,28H,4-5,12H2,1-3H3,(H,26,27)/b22-20-
InChIKeyVTAOSNQCSSLAIV-XDOYNYLZSA-N
XLogP3.30
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 53.30
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'}

Analyze 4-[(3Z)-2-(2,5-dimethoxyphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(3Z)-2-(2,5-dimethoxyphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propanoic acid
CID 23823310
(5S)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 7395189
4-[(3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]butanoic acid
CID 5346761
1-[2-(diethylamino)ethyl]-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 2949520
1-[2-(diethylamino)ethyl]-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione;methane
CID 159146001
4-[(2S,3E)-2-(2,4-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid
CID 5443443
(5R)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 1071582
(4Z)-5-(2,5-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 6165826
(4E)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione
CID 6259178
6-[(3E)-2-(2,4-dimethoxyphenyl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid
CID 5322349
6-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid
CID 3133191
(5R)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 41024430

Frequently Asked Questions

What is the IUPAC name of 4-[(3Z)-2-(2,5-dimethoxyphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid?
The IUPAC name of 4-[(3Z)-2-(2,5-dimethoxyphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid (CID 6614963) is 4-[(3Z)-2-(2,5-dimethoxyphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid.
What is the SMILES notation for 4-[(3Z)-2-(2,5-dimethoxyphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid?
The canonical SMILES for 4-[(3Z)-2-(2,5-dimethoxyphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid is COc1ccc(OC)c(C2/C(=C(/O)c3ccc(C)cc3)C(=O)C(=O)N2CCCC(=O)O)c1.
What is the InChIKey of 4-[(3Z)-2-(2,5-dimethoxyphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid?
The InChIKey is VTAOSNQCSSLAIV-XDOYNYLZSA-N. The full InChI is InChI=1S/C24H25NO7/c1-14-6-8-15(9-7-14)22(28)20-21(17-13-16(31-2)10-11-18(17)32-3)25(24(30)23(20)29)12-4-5-19(26)27/h6-11,13,21,28H,4-5,12H2,1-3H3,(H,26,27)/b22-20-.
What are the key properties of 4-[(3Z)-2-(2,5-dimethoxyphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid?
4-[(3Z)-2-(2,5-dimethoxyphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid has a molecular weight of 439.46 g/mol, XLogP of 3.30, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3Z)-2-(2,5-dimethoxyphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid is sourced from PubChem (CID 6614963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).