4-[(2S,3E)-2-(2,4-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid

C23H23NO7 — CID 5443443

IUPAC4-[(2S,3E)-2-(2,4-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid
SMILESCOc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCC(=O)O)c(OC)c1
InChIInChI=1S/C23H23NO7/c1-30-15-10-11-16(17(13-15)31-2)20-19(21(27)14-7-4-3-5-8-14)22(28)23(29)24(20)12-6-9-18(25)26/h3-5,7-8,10-11,13,20,27H,6,9,12H2,1-2H3,(H,25,26)/b21-19+/t20-/m0/s1
InChIKeyQUFNSMQBOQLMJS-NHFXJNLRSA-N
MW425.44 g/mol
LogP2.99
Rot. Bonds8

About 4-[(2S,3E)-2-(2,4-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid

4-[(2S,3E)-2-(2,4-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid (PubChem CID 5443443) has the molecular formula C23H23NO7 and a molecular weight of 425.44 g/mol. Its IUPAC name is 4-[(2S,3E)-2-(2,4-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[(2S,3E)-2-(2,4-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid
PubChem CID5443443
Molecular FormulaC23H23NO7
Molecular Weight425.44 g/mol
Exact Mass425.15
IUPAC Name4-[(2S,3E)-2-(2,4-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid
SMILESCOc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCC(=O)O)c(OC)c1
InChIInChI=1S/C23H23NO7/c1-30-15-10-11-16(17(13-15)31-2)20-19(21(27)14-7-4-3-5-8-14)22(28)23(29)24(20)12-6-9-18(25)26/h3-5,7-8,10-11,13,20,27H,6,9,12H2,1-2H3,(H,25,26)/b21-19+/t20-/m0/s1
InChIKeyQUFNSMQBOQLMJS-NHFXJNLRSA-N
XLogP2.99
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 52.99
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

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
(4E,5R)-5-(2,4-dimethoxyphenyl)-1-(2-hydroxyethyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 98378017
2-[(2R)-2-(2,4-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]acetic acid
CID 1046669
3-[2-(2,4-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
CID 4751457
4-[3-[hydroxy(phenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]butanoic acid
CID 2879245
4-[(3Z)-2-(2,5-dimethoxyphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid
CID 6614963
(4Z)-1-benzyl-5-(2,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 5290910
4-[(3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]butanoic acid
CID 5346761
(5R)-1-(2,2-dimethoxyethyl)-5-(2,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 1092527
(4E,5S)-5-(2,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 98113151
(5R)-5-(2,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-prop-2-enylpyrrolidine-2,3-dione
CID 1117340

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3E)-2-(2,4-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid?
The IUPAC name of 4-[(2S,3E)-2-(2,4-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid (CID 5443443) is 4-[(2S,3E)-2-(2,4-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid.
What is the SMILES notation for 4-[(2S,3E)-2-(2,4-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid?
The canonical SMILES for 4-[(2S,3E)-2-(2,4-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid is COc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCC(=O)O)c(OC)c1.
What is the InChIKey of 4-[(2S,3E)-2-(2,4-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid?
The InChIKey is QUFNSMQBOQLMJS-NHFXJNLRSA-N. The full InChI is InChI=1S/C23H23NO7/c1-30-15-10-11-16(17(13-15)31-2)20-19(21(27)14-7-4-3-5-8-14)22(28)23(29)24(20)12-6-9-18(25)26/h3-5,7-8,10-11,13,20,27H,6,9,12H2,1-2H3,(H,25,26)/b21-19+/t20-/m0/s1.
What are the key properties of 4-[(2S,3E)-2-(2,4-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid?
4-[(2S,3E)-2-(2,4-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid has a molecular weight of 425.44 g/mol, XLogP of 2.99, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3E)-2-(2,4-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid is sourced from PubChem (CID 5443443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).