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

C23H23F2NO5 — CID 11743461

IUPAC3-[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)c1cccc(CCCN2C(=O)OCC2/C=C/C(O)C(F)(F)c2ccccc2)c1
InChIInChI=1S/C23H23F2NO5/c24-23(25,18-9-2-1-3-10-18)20(27)12-11-19-15-31-22(30)26(19)13-5-7-16-6-4-8-17(14-16)21(28)29/h1-4,6,8-12,14,19-20,27H,5,7,13,15H2,(H,28,29)/b12-11+
InChIKeyREMFDBIPHSTGGP-VAWYXSNFSA-N
MW431.44 g/mol
LogP3.85
Rot. Bonds9

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

3-[3-[4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]propyl]benzoic acid (PubChem CID 11743461) has the molecular formula C23H23F2NO5 and a molecular weight of 431.44 g/mol. Its IUPAC name is 3-[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 Name3-[3-[4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]propyl]benzoic acid
PubChem CID11743461
Molecular FormulaC23H23F2NO5
Molecular Weight431.44 g/mol
Exact Mass431.15
IUPAC Name3-[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)c1cccc(CCCN2C(=O)OCC2/C=C/C(O)C(F)(F)c2ccccc2)c1
InChIInChI=1S/C23H23F2NO5/c24-23(25,18-9-2-1-3-10-18)20(27)12-11-19-15-31-22(30)26(19)13-5-7-16-6-4-8-17(14-16)21(28)29/h1-4,6,8-12,14,19-20,27H,5,7,13,15H2,(H,28,29)/b12-11+
InChIKeyREMFDBIPHSTGGP-VAWYXSNFSA-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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Frequently Asked Questions

What is the IUPAC name of 3-[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 3-[3-[4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]propyl]benzoic acid (CID 11743461) is 3-[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 3-[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 3-[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)c1cccc(CCCN2C(=O)OCC2/C=C/C(O)C(F)(F)c2ccccc2)c1.
What is the InChIKey of 3-[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 REMFDBIPHSTGGP-VAWYXSNFSA-N. The full InChI is InChI=1S/C23H23F2NO5/c24-23(25,18-9-2-1-3-10-18)20(27)12-11-19-15-31-22(30)26(19)13-5-7-16-6-4-8-17(14-16)21(28)29/h1-4,6,8-12,14,19-20,27H,5,7,13,15H2,(H,28,29)/b12-11+.
What are the key properties of 3-[3-[4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]propyl]benzoic acid?
3-[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 3-[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 11743461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).