6-[4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]hexanoic acid

C23H23NO5 — CID 2881690

IUPAC6-[4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]hexanoic acid
SMILESO=C(O)CCCCCN1C(=O)C(=O)C(=C(O)c2ccccc2)C1c1ccccc1
InChIInChI=1S/C23H23NO5/c25-18(26)14-8-3-9-15-24-20(16-10-4-1-5-11-16)19(22(28)23(24)29)21(27)17-12-6-2-7-13-17/h1-2,4-7,10-13,20,27H,3,8-9,14-15H2,(H,25,26)
InChIKeyMYAHNKUKRVMWRU-UHFFFAOYSA-N
MW393.44 g/mol
LogP3.75
Rot. Bonds8

About 6-[4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]hexanoic acid

6-[4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]hexanoic acid (PubChem CID 2881690) has the molecular formula C23H23NO5 and a molecular weight of 393.44 g/mol. Its IUPAC name is 6-[4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]hexanoic acid.

Molecular Properties

Compound Name6-[4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]hexanoic acid
PubChem CID2881690
Molecular FormulaC23H23NO5
Molecular Weight393.44 g/mol
Exact Mass393.16
IUPAC Name6-[4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]hexanoic acid
SMILESO=C(O)CCCCCN1C(=O)C(=O)C(=C(O)c2ccccc2)C1c1ccccc1
InChIInChI=1S/C23H23NO5/c25-18(26)14-8-3-9-15-24-20(16-10-4-1-5-11-16)19(22(28)23(24)29)21(27)17-12-6-2-7-13-17/h1-2,4-7,10-13,20,27H,3,8-9,14-15H2,(H,25,26)
InChIKeyMYAHNKUKRVMWRU-UHFFFAOYSA-N
XLogP3.75
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 9821171
4-(2-((R)-2-oxo-5-(4-phenylpenta-1,3-dienyl)pyrrolidin-1-yl)ethyl)benzoic acid
CID 10452108
(4E)-5-(4-fluorophenyl)-4-[hydroxy(4-methylphenyl)methylidene]-1-methylpyrrolidine-2,3-dione
CID 5853416
2-[3-[[(2R)-2-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]methyl]phenyl]acetic acid
CID 10271903
4-(4-fluorobenzoyl)-5-(2-fluorophenyl)-3-hydroxy-1-[3-(morpholin-4-yl)propyl]-2,5-dihydro-1H-pyrrol-2-one
CID 5731813
1-[2-(dimethylamino)ethyl]-4-(4-fluorobenzoyl)-5-(2-fluorophenyl)-3-hydroxy-2,5-dihydro-1H-pyrrol-2-one
CID 5310754
4-benzoyl-1-[2-(dimethylamino)ethyl]-5-(2-fluorophenyl)-3-hydroxy-2,5-dihydro-1H-pyrrol-2-one
CID 5310892
4-(4-Bromo-benzoyl)-5-(4-fluoro-phenyl)-3-hydroxy-1-methyl-1,5-dihydro-pyrrol-2-one
CID 5726342
(4E)-4-[(4-bromophenyl)(hydroxy)methylidene]-5-(2-fluorophenyl)-1-methylpyrrolidine-2,3-dione
CID 5726434
1-[2-(dimethylamino)ethyl]-5-(2-fluorophenyl)-3-hydroxy-4-(4-methylbenzoyl)-2,5-dihydro-1H-pyrrol-2-one
CID 5310631
7-[(R)-2-((E)-3-Hydroxy-3-phenyl-propenyl)-5-oxo-pyrrolidin-1-yl]-heptanoic acid
CID 44289969
4-Benzoyl-5-(4-bromo-phenyl)-3-hydroxy-1-methyl-1,5-dihydro-pyrrol-2-one
CID 5336832

Frequently Asked Questions

What is the IUPAC name of 6-[4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]hexanoic acid?
The IUPAC name of 6-[4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]hexanoic acid (CID 2881690) is 6-[4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]hexanoic acid.
What is the SMILES notation for 6-[4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]hexanoic acid?
The canonical SMILES for 6-[4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]hexanoic acid is O=C(O)CCCCCN1C(=O)C(=O)C(=C(O)c2ccccc2)C1c1ccccc1.
What is the InChIKey of 6-[4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]hexanoic acid?
The InChIKey is MYAHNKUKRVMWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO5/c25-18(26)14-8-3-9-15-24-20(16-10-4-1-5-11-16)19(22(28)23(24)29)21(27)17-12-6-2-7-13-17/h1-2,4-7,10-13,20,27H,3,8-9,14-15H2,(H,25,26).
What are the key properties of 6-[4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]hexanoic acid?
6-[4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]hexanoic acid has a molecular weight of 393.44 g/mol, XLogP of 3.75, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]hexanoic acid is sourced from PubChem (CID 2881690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).