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

C21H18ClNO5 — CID 5345476

IUPAC4-[(3E)-2-(2-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid
SMILESO=C(O)CCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)C1c1ccccc1Cl
InChIInChI=1S/C21H18ClNO5/c22-15-10-5-4-9-14(15)18-17(19(26)13-7-2-1-3-8-13)20(27)21(28)23(18)12-6-11-16(24)25/h1-5,7-10,18,26H,6,11-12H2,(H,24,25)/b19-17+
InChIKeyWUGCCZJDAHPAOK-HTXNQAPBSA-N
MW399.83 g/mol
LogP3.63
Rot. Bonds6

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

4-[(3E)-2-(2-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid (PubChem CID 5345476) has the molecular formula C21H18ClNO5 and a molecular weight of 399.83 g/mol. Its IUPAC name is 4-[(3E)-2-(2-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[(3E)-2-(2-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid
PubChem CID5345476
Molecular FormulaC21H18ClNO5
Molecular Weight399.83 g/mol
Exact Mass399.09
IUPAC Name4-[(3E)-2-(2-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid
SMILESO=C(O)CCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)C1c1ccccc1Cl
InChIInChI=1S/C21H18ClNO5/c22-15-10-5-4-9-14(15)18-17(19(26)13-7-2-1-3-8-13)20(27)21(28)23(18)12-6-11-16(24)25/h1-5,7-10,18,26H,6,11-12H2,(H,24,25)/b19-17+
InChIKeyWUGCCZJDAHPAOK-HTXNQAPBSA-N
XLogP3.63
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.83
LogP ≤ 53.63
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

(4Z)-5-(2-chlorophenyl)-1-hexyl-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 5344636
4-[(4E,5R)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]butanoic acid
CID 5441843
6-[2-(2-chlorophenyl)-3-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid
CID 3144952
4-[(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]butanoic acid
CID 5349101
6-[(4E)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]hexanoic acid
CID 5310646
6-[(2R,3E)-2-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid
CID 98378645
3-[(2R,3E)-2-(2-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propanoic acid
CID 98376692
4-[(2R,3E)-2-(2-fluorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid
CID 7232774
4-[(3E)-3-[hydroxy(phenyl)methylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]butanoic acid
CID 5345561
4-[(2S,3E)-2-(2,4-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid
CID 5443443
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

Frequently Asked Questions

What is the IUPAC name of 4-[(3E)-2-(2-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid?
The IUPAC name of 4-[(3E)-2-(2-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid (CID 5345476) is 4-[(3E)-2-(2-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid.
What is the SMILES notation for 4-[(3E)-2-(2-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid?
The canonical SMILES for 4-[(3E)-2-(2-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid is O=C(O)CCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)C1c1ccccc1Cl.
What is the InChIKey of 4-[(3E)-2-(2-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid?
The InChIKey is WUGCCZJDAHPAOK-HTXNQAPBSA-N. The full InChI is InChI=1S/C21H18ClNO5/c22-15-10-5-4-9-14(15)18-17(19(26)13-7-2-1-3-8-13)20(27)21(28)23(18)12-6-11-16(24)25/h1-5,7-10,18,26H,6,11-12H2,(H,24,25)/b19-17+.
What are the key properties of 4-[(3E)-2-(2-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid?
4-[(3E)-2-(2-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid has a molecular weight of 399.83 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3E)-2-(2-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid is sourced from PubChem (CID 5345476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).