5-[3-[(4R)-4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylic acid

C22H23F2NO5S — CID 68916982

IUPAC5-[3-[(4R)-4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CCCN2C(=O)OCC[C@@H]2/C=C/C(O)C(F)(F)c2ccccc2)s1
InChIInChI=1S/C22H23F2NO5S/c23-22(24,15-5-2-1-3-6-15)19(26)11-8-16-12-14-30-21(29)25(16)13-4-7-17-9-10-18(31-17)20(27)28/h1-3,5-6,8-11,16,19,26H,4,7,12-14H2,(H,27,28)/b11-8+/t16-,19?/m0/s1
InChIKeyWHMZVCSJCXYZHK-RBMCCMFHSA-N
MW451.49 g/mol
LogP4.30
Rot. Bonds9

About 5-[3-[(4R)-4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylic acid

5-[3-[(4R)-4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylic acid (PubChem CID 68916982) has the molecular formula C22H23F2NO5S and a molecular weight of 451.49 g/mol. Its IUPAC name is 5-[3-[(4R)-4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[(4R)-4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylic acid
PubChem CID68916982
Molecular FormulaC22H23F2NO5S
Molecular Weight451.49 g/mol
Exact Mass451.13
IUPAC Name5-[3-[(4R)-4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CCCN2C(=O)OCC[C@@H]2/C=C/C(O)C(F)(F)c2ccccc2)s1
InChIInChI=1S/C22H23F2NO5S/c23-22(24,15-5-2-1-3-6-15)19(26)11-8-16-12-14-30-21(29)25(16)13-4-7-17-9-10-18(31-17)20(27)28/h1-3,5-6,8-11,16,19,26H,4,7,12-14H2,(H,27,28)/b11-8+/t16-,19?/m0/s1
InChIKeyWHMZVCSJCXYZHK-RBMCCMFHSA-N
XLogP4.30
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.49
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 5-[3-[(4R)-4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[3-[(4R)-4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylic acid (CID 68916982) is 5-[3-[(4R)-4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-[(4R)-4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-[(4R)-4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylic acid is O=C(O)c1ccc(CCCN2C(=O)OCC[C@@H]2/C=C/C(O)C(F)(F)c2ccccc2)s1.
What is the InChIKey of 5-[3-[(4R)-4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylic acid?
The InChIKey is WHMZVCSJCXYZHK-RBMCCMFHSA-N. The full InChI is InChI=1S/C22H23F2NO5S/c23-22(24,15-5-2-1-3-6-15)19(26)11-8-16-12-14-30-21(29)25(16)13-4-7-17-9-10-18(31-17)20(27)28/h1-3,5-6,8-11,16,19,26H,4,7,12-14H2,(H,27,28)/b11-8+/t16-,19?/m0/s1.
What are the key properties of 5-[3-[(4R)-4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylic acid?
5-[3-[(4R)-4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylic acid has a molecular weight of 451.49 g/mol, XLogP of 4.30, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(4R)-4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 68916982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).