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

C21H19NO5 — CID 5441843

IUPAC4-[(4E,5R)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]butanoic acid
SMILESO=C(O)CCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C21H19NO5/c23-16(24)12-7-13-22-18(14-8-3-1-4-9-14)17(20(26)21(22)27)19(25)15-10-5-2-6-11-15/h1-6,8-11,18,25H,7,12-13H2,(H,23,24)/b19-17+/t18-/m1/s1
InChIKeyUPQVDYBLATZHIX-SELCWUDQSA-N
MW365.38 g/mol
LogP2.97
Rot. Bonds6

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

4-[(4E,5R)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]butanoic acid (PubChem CID 5441843) has the molecular formula C21H19NO5 and a molecular weight of 365.38 g/mol. Its IUPAC name is 4-[(4E,5R)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[(4E,5R)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]butanoic acid
PubChem CID5441843
Molecular FormulaC21H19NO5
Molecular Weight365.38 g/mol
Exact Mass365.13
IUPAC Name4-[(4E,5R)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]butanoic acid
SMILESO=C(O)CCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C21H19NO5/c23-16(24)12-7-13-22-18(14-8-3-1-4-9-14)17(20(26)21(22)27)19(25)15-10-5-2-6-11-15/h1-6,8-11,18,25H,7,12-13H2,(H,23,24)/b19-17+/t18-/m1/s1
InChIKeyUPQVDYBLATZHIX-SELCWUDQSA-N
XLogP2.97
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.38
LogP ≤ 52.97
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-[(4E)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]hexanoic acid
CID 5310646
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-[(4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]hexanoic acid
CID 5345304
6-[(2R,3E)-2-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid
CID 98378645
4-[(2R)-2-(4-chlorophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid
CID 28629042
(4E,5R)-1-hexadecyl-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 98331858
4-[3-[hydroxy(phenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]butanoic acid
CID 2879245
6-[(3Z)-2-[4-(dimethylamino)phenyl]-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid
CID 6614976
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,5R)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]butanoic acid?
The IUPAC name of 4-[(4E,5R)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]butanoic acid (CID 5441843) is 4-[(4E,5R)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]butanoic acid.
What is the SMILES notation for 4-[(4E,5R)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]butanoic acid?
The canonical SMILES for 4-[(4E,5R)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]butanoic acid is O=C(O)CCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@H]1c1ccccc1.
What is the InChIKey of 4-[(4E,5R)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]butanoic acid?
The InChIKey is UPQVDYBLATZHIX-SELCWUDQSA-N. The full InChI is InChI=1S/C21H19NO5/c23-16(24)12-7-13-22-18(14-8-3-1-4-9-14)17(20(26)21(22)27)19(25)15-10-5-2-6-11-15/h1-6,8-11,18,25H,7,12-13H2,(H,23,24)/b19-17+/t18-/m1/s1.
What are the key properties of 4-[(4E,5R)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]butanoic acid?
4-[(4E,5R)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]butanoic acid has a molecular weight of 365.38 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4E,5R)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]butanoic acid is sourced from PubChem (CID 5441843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).