3-[(5S)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoic acid

C24H17NO5 — CID 7462071

IUPAC3-[(5S)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoic acid
SMILESO=C1C(=O)N(c2cccc(C(=O)O)c2)[C@@H](c2ccccc2)C1=C(O)c1ccccc1
InChIInChI=1S/C24H17NO5/c26-21(16-10-5-2-6-11-16)19-20(15-8-3-1-4-9-15)25(23(28)22(19)27)18-13-7-12-17(14-18)24(29)30/h1-14,20,26H,(H,29,30)/t20-/m0/s1
InChIKeyUEHNOJBYERIRME-FQEVSTJZSA-N
MW399.40 g/mol
LogP4.01
Rot. Bonds4

About 3-[(5S)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoic acid

3-[(5S)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoic acid (PubChem CID 7462071) has the molecular formula C24H17NO5 and a molecular weight of 399.40 g/mol. Its IUPAC name is 3-[(5S)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[(5S)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoic acid
PubChem CID7462071
Molecular FormulaC24H17NO5
Molecular Weight399.40 g/mol
Exact Mass399.11
IUPAC Name3-[(5S)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoic acid
SMILESO=C1C(=O)N(c2cccc(C(=O)O)c2)[C@@H](c2ccccc2)C1=C(O)c1ccccc1
InChIInChI=1S/C24H17NO5/c26-21(16-10-5-2-6-11-16)19-20(15-8-3-1-4-9-15)25(23(28)22(19)27)18-13-7-12-17(14-18)24(29)30/h1-14,20,26H,(H,29,30)/t20-/m0/s1
InChIKeyUEHNOJBYERIRME-FQEVSTJZSA-N
XLogP4.01
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 54.01
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

(4E,5S)-4-[hydroxy(phenyl)methylidene]-1,5-diphenylpyrrolidine-2,3-dione
CID 5441812
3-[(2S)-2-(2-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoic acid
CID 40875505
(5R)-4-[hydroxy(phenyl)methylidene]-1-(3-methylphenyl)-5-phenylpyrrolidine-2,3-dione
CID 1357786
(4E,5R)-4-[hydroxy(phenyl)methylidene]-5-phenyl-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 5435305
3-[4-[hydroxy-[3-(trifluoromethyl)phenyl]methylidene]-2,3-dioxo-5-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzoic acid
CID 139033283
3-[(2R,3E)-2-(4-bromophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoic acid
CID 98166284
3-[(2S)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]benzoic acid
CID 1496416
3-[(3E)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]benzoic acid
CID 59051682
(4E)-1-(3-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108597729
(4E,5S)-1-(3-chloro-4-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 98322948
(5R)-1-(3-chlorophenyl)-5-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 1122815
(4Z,5R)-1-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 98335436

Frequently Asked Questions

What is the IUPAC name of 3-[(5S)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoic acid?
The IUPAC name of 3-[(5S)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoic acid (CID 7462071) is 3-[(5S)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 3-[(5S)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 3-[(5S)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoic acid is O=C1C(=O)N(c2cccc(C(=O)O)c2)[C@@H](c2ccccc2)C1=C(O)c1ccccc1.
What is the InChIKey of 3-[(5S)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoic acid?
The InChIKey is UEHNOJBYERIRME-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H17NO5/c26-21(16-10-5-2-6-11-16)19-20(15-8-3-1-4-9-15)25(23(28)22(19)27)18-13-7-12-17(14-18)24(29)30/h1-14,20,26H,(H,29,30)/t20-/m0/s1.
What are the key properties of 3-[(5S)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoic acid?
3-[(5S)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoic acid has a molecular weight of 399.40 g/mol, XLogP of 4.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5S)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 7462071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).