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

C22H23F2NO4S — CID 143400770

IUPAC5-[3-[4-[(E)-4,4-difluoro-4-phenylbut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CCCN2C(=O)OCCC2/C=C/CC(F)(F)c2ccccc2)s1
InChIInChI=1S/C22H23F2NO4S/c23-22(24,16-6-2-1-3-7-16)13-4-8-17-12-15-29-21(28)25(17)14-5-9-18-10-11-19(30-18)20(26)27/h1-4,6-8,10-11,17H,5,9,12-15H2,(H,26,27)/b8-4+
InChIKeyWUPKNRAZTJDABC-XBXARRHUSA-N
MW435.49 g/mol
LogP5.33
Rot. Bonds9

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

5-[3-[4-[(E)-4,4-difluoro-4-phenylbut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylic acid (PubChem CID 143400770) has the molecular formula C22H23F2NO4S and a molecular weight of 435.49 g/mol. Its IUPAC name is 5-[3-[4-[(E)-4,4-difluoro-4-phenylbut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[4-[(E)-4,4-difluoro-4-phenylbut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylic acid
PubChem CID143400770
Molecular FormulaC22H23F2NO4S
Molecular Weight435.49 g/mol
Exact Mass435.13
IUPAC Name5-[3-[4-[(E)-4,4-difluoro-4-phenylbut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CCCN2C(=O)OCCC2/C=C/CC(F)(F)c2ccccc2)s1
InChIInChI=1S/C22H23F2NO4S/c23-22(24,16-6-2-1-3-7-16)13-4-8-17-12-15-29-21(28)25(17)14-5-9-18-10-11-19(30-18)20(26)27/h1-4,6-8,10-11,17H,5,9,12-15H2,(H,26,27)/b8-4+
InChIKeyWUPKNRAZTJDABC-XBXARRHUSA-N
XLogP5.33
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.49
LogP ≤ 55.33
H-Bond Donors ≤ 51
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 5-[3-[4-[(E)-4,4-difluoro-4-phenylbut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[3-[4-[(E)-4,4-difluoro-4-phenylbut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylic acid (CID 143400770) is 5-[3-[4-[(E)-4,4-difluoro-4-phenylbut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-[4-[(E)-4,4-difluoro-4-phenylbut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-[4-[(E)-4,4-difluoro-4-phenylbut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylic acid is O=C(O)c1ccc(CCCN2C(=O)OCCC2/C=C/CC(F)(F)c2ccccc2)s1.
What is the InChIKey of 5-[3-[4-[(E)-4,4-difluoro-4-phenylbut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylic acid?
The InChIKey is WUPKNRAZTJDABC-XBXARRHUSA-N. The full InChI is InChI=1S/C22H23F2NO4S/c23-22(24,16-6-2-1-3-7-16)13-4-8-17-12-15-29-21(28)25(17)14-5-9-18-10-11-19(30-18)20(26)27/h1-4,6-8,10-11,17H,5,9,12-15H2,(H,26,27)/b8-4+.
What are the key properties of 5-[3-[4-[(E)-4,4-difluoro-4-phenylbut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylic acid?
5-[3-[4-[(E)-4,4-difluoro-4-phenylbut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylic acid has a molecular weight of 435.49 g/mol, XLogP of 5.33, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-[(E)-4,4-difluoro-4-phenylbut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 143400770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).