2-[(5R)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]acetic acid

C20H17NO5 — CID 7584082

IUPAC2-[(5R)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]acetic acid
SMILESCc1ccc(C(O)=C2C(=O)C(=O)N(CC(=O)O)[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C20H17NO5/c1-12-7-9-14(10-8-12)18(24)16-17(13-5-3-2-4-6-13)21(11-15(22)23)20(26)19(16)25/h2-10,17,24H,11H2,1H3,(H,22,23)/t17-/m1/s1
InChIKeyICWKYINAQVXVEO-QGZVFWFLSA-N
MW351.36 g/mol
LogP2.50
Rot. Bonds4

About 2-[(5R)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]acetic acid

2-[(5R)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]acetic acid (PubChem CID 7584082) has the molecular formula C20H17NO5 and a molecular weight of 351.36 g/mol. Its IUPAC name is 2-[(5R)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(5R)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]acetic acid
PubChem CID7584082
Molecular FormulaC20H17NO5
Molecular Weight351.36 g/mol
Exact Mass351.11
IUPAC Name2-[(5R)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]acetic acid
SMILESCc1ccc(C(O)=C2C(=O)C(=O)N(CC(=O)O)[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C20H17NO5/c1-12-7-9-14(10-8-12)18(24)16-17(13-5-3-2-4-6-13)21(11-15(22)23)20(26)19(16)25/h2-10,17,24H,11H2,1H3,(H,22,23)/t17-/m1/s1
InChIKeyICWKYINAQVXVEO-QGZVFWFLSA-N
XLogP2.50
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 52.50
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

2-[(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]acetic acid
CID 5289768
2-[(2R)-3-[hydroxy-(4-methylphenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]acetic acid
CID 1108917
(4E,5S)-1-(2-hydroxyethyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 5425441
6-[(4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]hexanoic acid
CID 5345304
2-[(5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]acetic acid
CID 7461775
3-[(2R,3E)-3-[hydroxy(phenyl)methylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid
CID 98512563
(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[(2R)-2-hydroxypropyl]-5-phenylpyrrolidine-2,3-dione
CID 1071466
(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-1-methyl-5-phenylpyrrolidine-2,3-dione
CID 790674
4-[(3E)-3-[hydroxy(phenyl)methylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]butanoic acid
CID 5345561
(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methylphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 7421441
2-[(2R)-2-(4-fluorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]acetate
CID 7422920
2-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]acetamide
CID 155569980

Frequently Asked Questions

What is the IUPAC name of 2-[(5R)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]acetic acid?
The IUPAC name of 2-[(5R)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]acetic acid (CID 7584082) is 2-[(5R)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]acetic acid.
What is the SMILES notation for 2-[(5R)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]acetic acid?
The canonical SMILES for 2-[(5R)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]acetic acid is Cc1ccc(C(O)=C2C(=O)C(=O)N(CC(=O)O)[C@@H]2c2ccccc2)cc1.
What is the InChIKey of 2-[(5R)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]acetic acid?
The InChIKey is ICWKYINAQVXVEO-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H17NO5/c1-12-7-9-14(10-8-12)18(24)16-17(13-5-3-2-4-6-13)21(11-15(22)23)20(26)19(16)25/h2-10,17,24H,11H2,1H3,(H,22,23)/t17-/m1/s1.
What are the key properties of 2-[(5R)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]acetic acid?
2-[(5R)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]acetic acid has a molecular weight of 351.36 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 7584082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).