4-[3-[4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]propyl]benzoic acid

C23H23F2NO5 — CID 10071391

IUPAC4-[3-[4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]propyl]benzoic acid
SMILESO=C(O)c1ccc(CCCN2C(=O)OCC2/C=C/C(O)C(F)(F)c2ccccc2)cc1
InChIInChI=1S/C23H23F2NO5/c24-23(25,18-6-2-1-3-7-18)20(27)13-12-19-15-31-22(30)26(19)14-4-5-16-8-10-17(11-9-16)21(28)29/h1-3,6-13,19-20,27H,4-5,14-15H2,(H,28,29)/b13-12+
InChIKeyBFEBQEXFTKHLCN-OUKQBFOZSA-N
MW431.44 g/mol
LogP3.85
Rot. Bonds9

About 4-[3-[4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]propyl]benzoic acid

4-[3-[4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]propyl]benzoic acid (PubChem CID 10071391) has the molecular formula C23H23F2NO5 and a molecular weight of 431.44 g/mol. Its IUPAC name is 4-[3-[4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]propyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]propyl]benzoic acid
PubChem CID10071391
Molecular FormulaC23H23F2NO5
Molecular Weight431.44 g/mol
Exact Mass431.15
IUPAC Name4-[3-[4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]propyl]benzoic acid
SMILESO=C(O)c1ccc(CCCN2C(=O)OCC2/C=C/C(O)C(F)(F)c2ccccc2)cc1
InChIInChI=1S/C23H23F2NO5/c24-23(25,18-6-2-1-3-7-18)20(27)13-12-19-15-31-22(30)26(19)14-4-5-16-8-10-17(11-9-16)21(28)29/h1-3,6-13,19-20,27H,4-5,14-15H2,(H,28,29)/b13-12+
InChIKeyBFEBQEXFTKHLCN-OUKQBFOZSA-N
XLogP3.85
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Launch Full Analysis

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-((S)-3-hydroxyoct-1-enyl)-5-oxopyrrolidin-1-yl)ethyl)benzoate
CID 10291963
4-(2-((R)-2-oxo-5-(4-phenylpenta-1,3-dienyl)pyrrolidin-1-yl)ethyl)benzoic acid
CID 10452108
4-(2-((R)-2-((S)-3-hydroxyhept-1-enyl)-5-oxopyrrolidin-1-yl)ethyl)benzoate
CID 44442327
4-[2-[(2R)-2-[(E,3S)-3-(1-butylcyclobutyl)-3-hydroxyprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 44455084
4-[2-[(2R)-2-[(E,3S)-3-hydroxynon-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 44455236
4-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 57391585
4-(2-((R)-2-((S,E)-3-hydroxy-4-(3-(methoxymethyl)phenyl)but-1-enyl)-5-oxopyrrolidin-1-yl)ethyl)benzoic acid
CID 11339240
4-(2-((R)-2-((S,E)-5-cyclobutyl-3-hydroxypent-1-enyl)-5-oxopyrrolidin-1-yl)ethyl)benzoic acid
CID 11440167
4-(2-(2-(3-Hydroxy-4-(3-(trifluoromethyl)phenyl)butyl)-5-oxopyrazolidin-1-yl)ethyl)benzoic acid
CID 10204257
4-(2-(2-(4-(3-Fluorophenyl)-3-hydroxybutyl)-5-oxopyrazolidin-1-yl)ethyl)benzoic acid
CID 10272306
4-(3-(2-(4-(3-Fluorophenyl)-3-hydroxybutyl)-5-oxopyrrolidin-1-yl)propyl)benzoic acid
CID 11165865

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]propyl]benzoic acid?
The IUPAC name of 4-[3-[4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]propyl]benzoic acid (CID 10071391) is 4-[3-[4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]propyl]benzoic acid.
What is the SMILES notation for 4-[3-[4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]propyl]benzoic acid?
The canonical SMILES for 4-[3-[4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]propyl]benzoic acid is O=C(O)c1ccc(CCCN2C(=O)OCC2/C=C/C(O)C(F)(F)c2ccccc2)cc1.
What is the InChIKey of 4-[3-[4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]propyl]benzoic acid?
The InChIKey is BFEBQEXFTKHLCN-OUKQBFOZSA-N. The full InChI is InChI=1S/C23H23F2NO5/c24-23(25,18-6-2-1-3-7-18)20(27)13-12-19-15-31-22(30)26(19)14-4-5-16-8-10-17(11-9-16)21(28)29/h1-3,6-13,19-20,27H,4-5,14-15H2,(H,28,29)/b13-12+.
What are the key properties of 4-[3-[4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]propyl]benzoic acid?
4-[3-[4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]propyl]benzoic acid has a molecular weight of 431.44 g/mol, XLogP of 3.85, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]propyl]benzoic acid is sourced from PubChem (CID 10071391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).