4-[(4E)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-[(E)-2-phenylethenyl]pyrrolidin-1-yl]butanoic acid

C23H21NO5 — CID 5291834

IUPAC4-[(4E)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-[(E)-2-phenylethenyl]pyrrolidin-1-yl]butanoic acid
SMILESO=C(O)CCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)C1/C=C/c1ccccc1
InChIInChI=1S/C23H21NO5/c25-19(26)12-7-15-24-18(14-13-16-8-3-1-4-9-16)20(22(28)23(24)29)21(27)17-10-5-2-6-11-17/h1-6,8-11,13-14,18,27H,7,12,15H2,(H,25,26)/b14-13+,21-20+
InChIKeyZUVRJWJFKYEFPE-ZMRJXIGFSA-N
MW391.42 g/mol
LogP3.31
Rot. Bonds7

About 4-[(4E)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-[(E)-2-phenylethenyl]pyrrolidin-1-yl]butanoic acid

4-[(4E)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-[(E)-2-phenylethenyl]pyrrolidin-1-yl]butanoic acid (PubChem CID 5291834) has the molecular formula C23H21NO5 and a molecular weight of 391.42 g/mol. Its IUPAC name is 4-[(4E)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-[(E)-2-phenylethenyl]pyrrolidin-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[(4E)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-[(E)-2-phenylethenyl]pyrrolidin-1-yl]butanoic acid
PubChem CID5291834
Molecular FormulaC23H21NO5
Molecular Weight391.42 g/mol
Exact Mass391.14
IUPAC Name4-[(4E)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-[(E)-2-phenylethenyl]pyrrolidin-1-yl]butanoic acid
SMILESO=C(O)CCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)C1/C=C/c1ccccc1
InChIInChI=1S/C23H21NO5/c25-19(26)12-7-15-24-18(14-13-16-8-3-1-4-9-16)20(22(28)23(24)29)21(27)17-10-5-2-6-11-17/h1-6,8-11,13-14,18,27H,7,12,15H2,(H,25,26)/b14-13+,21-20+
InChIKeyZUVRJWJFKYEFPE-ZMRJXIGFSA-N
XLogP3.31
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

4-[(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-[(E)-2-phenylethenyl]pyrrolidin-1-yl]butanoate
CID 7447195
4-[(4E,5R)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]butanoic acid
CID 5441843
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-[(E)-2-phenylethenyl]pyrrolidine-2,3-dione
CID 126477674
6-[(4E)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]hexanoic acid
CID 5310646
4-[(3E)-2-(2-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid
CID 5345476
4-[(3E)-3-[hydroxy(phenyl)methylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]butanoic acid
CID 5345561
4-[(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]butanoic acid
CID 5349101
4-[(5S)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-(4-propan-2-ylphenyl)pyrrolidin-1-yl]butanoic acid
CID 1122775
4-[(4E,5S)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-(4-propan-2-ylphenyl)pyrrolidin-1-yl]butanoic acid
CID 5443445
6-[(2R,3E)-2-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid
CID 98378645
4-[3-[hydroxy(phenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]butanoic acid
CID 2879245
4-[(2S,3E)-3-[hydroxy(phenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]butanoic acid
CID 5443429

Frequently Asked Questions

What is the IUPAC name of 4-[(4E)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-[(E)-2-phenylethenyl]pyrrolidin-1-yl]butanoic acid?
The IUPAC name of 4-[(4E)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-[(E)-2-phenylethenyl]pyrrolidin-1-yl]butanoic acid (CID 5291834) is 4-[(4E)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-[(E)-2-phenylethenyl]pyrrolidin-1-yl]butanoic acid.
What is the SMILES notation for 4-[(4E)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-[(E)-2-phenylethenyl]pyrrolidin-1-yl]butanoic acid?
The canonical SMILES for 4-[(4E)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-[(E)-2-phenylethenyl]pyrrolidin-1-yl]butanoic acid is O=C(O)CCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)C1/C=C/c1ccccc1.
What is the InChIKey of 4-[(4E)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-[(E)-2-phenylethenyl]pyrrolidin-1-yl]butanoic acid?
The InChIKey is ZUVRJWJFKYEFPE-ZMRJXIGFSA-N. The full InChI is InChI=1S/C23H21NO5/c25-19(26)12-7-15-24-18(14-13-16-8-3-1-4-9-16)20(22(28)23(24)29)21(27)17-10-5-2-6-11-17/h1-6,8-11,13-14,18,27H,7,12,15H2,(H,25,26)/b14-13+,21-20+.
What are the key properties of 4-[(4E)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-[(E)-2-phenylethenyl]pyrrolidin-1-yl]butanoic acid?
4-[(4E)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-[(E)-2-phenylethenyl]pyrrolidin-1-yl]butanoic acid has a molecular weight of 391.42 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4E)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-[(E)-2-phenylethenyl]pyrrolidin-1-yl]butanoic acid is sourced from PubChem (CID 5291834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).