4-[(2R)-2-(4-chlorophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid

C21H17Cl2NO5 — CID 28629042

IUPAC4-[(2R)-2-(4-chlorophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid
SMILESO=C(O)CCCN1C(=O)C(=O)C(=C(O)c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C21H17Cl2NO5/c22-14-7-3-12(4-8-14)18-17(19(27)13-5-9-15(23)10-6-13)20(28)21(29)24(18)11-1-2-16(25)26/h3-10,18,27H,1-2,11H2,(H,25,26)/t18-/m1/s1
InChIKeyNMVQIAAVEFQZLQ-GOSISDBHSA-N
MW434.28 g/mol
LogP4.28
Rot. Bonds6

About 4-[(2R)-2-(4-chlorophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid

4-[(2R)-2-(4-chlorophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid (PubChem CID 28629042) has the molecular formula C21H17Cl2NO5 and a molecular weight of 434.28 g/mol. Its IUPAC name is 4-[(2R)-2-(4-chlorophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[(2R)-2-(4-chlorophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid
PubChem CID28629042
Molecular FormulaC21H17Cl2NO5
Molecular Weight434.28 g/mol
Exact Mass433.05
IUPAC Name4-[(2R)-2-(4-chlorophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid
SMILESO=C(O)CCCN1C(=O)C(=O)C(=C(O)c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C21H17Cl2NO5/c22-14-7-3-12(4-8-14)18-17(19(27)13-5-9-15(23)10-6-13)20(28)21(29)24(18)11-1-2-16(25)26/h3-10,18,27H,1-2,11H2,(H,25,26)/t18-/m1/s1
InChIKeyNMVQIAAVEFQZLQ-GOSISDBHSA-N
XLogP4.28
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.28
LogP ≤ 54.28
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

6-[(2R,3E)-2-(4-chlorophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid
CID 98377367
4-[(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]butanoic acid
CID 5349101
4-[(2R,3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]butanoic acid
CID 40644559
6-[(2R,3E)-2-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid
CID 98378645
4-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-[4-(dimethylamino)phenyl]-4,5-dioxopyrrolidin-1-yl]butanoic acid
CID 2891496
3-[(2R)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid
CID 1206392
3-[(2R,3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid
CID 5452830
4-[(4E,5R)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]butanoic acid
CID 5441843
3-[(2R)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid
CID 1206390
4-[(2R,3E)-3-[hydroxy-(4-nitrophenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]butanoic acid
CID 98317654
4-[(2S,3E)-3-[hydroxy-(4-nitrophenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]butanoic acid
CID 98317656
3-[(2S,3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid
CID 5445876

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-(4-chlorophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid?
The IUPAC name of 4-[(2R)-2-(4-chlorophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid (CID 28629042) is 4-[(2R)-2-(4-chlorophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid.
What is the SMILES notation for 4-[(2R)-2-(4-chlorophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid?
The canonical SMILES for 4-[(2R)-2-(4-chlorophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid is O=C(O)CCCN1C(=O)C(=O)C(=C(O)c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of 4-[(2R)-2-(4-chlorophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid?
The InChIKey is NMVQIAAVEFQZLQ-GOSISDBHSA-N. The full InChI is InChI=1S/C21H17Cl2NO5/c22-14-7-3-12(4-8-14)18-17(19(27)13-5-9-15(23)10-6-13)20(28)21(29)24(18)11-1-2-16(25)26/h3-10,18,27H,1-2,11H2,(H,25,26)/t18-/m1/s1.
What are the key properties of 4-[(2R)-2-(4-chlorophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid?
4-[(2R)-2-(4-chlorophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid has a molecular weight of 434.28 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-(4-chlorophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid is sourced from PubChem (CID 28629042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).