5-[3-[4-[(E)-4-(3-bromophenyl)-4,4-difluorobut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]-3-fluorothiophene-2-carboxylic acid

C22H21BrF3NO4S — CID 143400765

IUPAC5-[3-[4-[(E)-4-(3-bromophenyl)-4,4-difluorobut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]-3-fluorothiophene-2-carboxylic acid
SMILESO=C(O)c1sc(CCCN2C(=O)OCCC2/C=C/CC(F)(F)c2cccc(Br)c2)cc1F
InChIInChI=1S/C22H21BrF3NO4S/c23-15-5-1-4-14(12-15)22(25,26)9-2-6-16-8-11-31-21(30)27(16)10-3-7-17-13-18(24)19(32-17)20(28)29/h1-2,4-6,12-13,16H,3,7-11H2,(H,28,29)/b6-2+
InChIKeyNDPDAIRUWURNNA-QHHAFSJGSA-N
MW532.38 g/mol
LogP6.23
Rot. Bonds9

About 5-[3-[4-[(E)-4-(3-bromophenyl)-4,4-difluorobut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]-3-fluorothiophene-2-carboxylic acid

5-[3-[4-[(E)-4-(3-bromophenyl)-4,4-difluorobut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]-3-fluorothiophene-2-carboxylic acid (PubChem CID 143400765) has the molecular formula C22H21BrF3NO4S and a molecular weight of 532.38 g/mol. Its IUPAC name is 5-[3-[4-[(E)-4-(3-bromophenyl)-4,4-difluorobut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]-3-fluorothiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[4-[(E)-4-(3-bromophenyl)-4,4-difluorobut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]-3-fluorothiophene-2-carboxylic acid
PubChem CID143400765
Molecular FormulaC22H21BrF3NO4S
Molecular Weight532.38 g/mol
Exact Mass531.03
IUPAC Name5-[3-[4-[(E)-4-(3-bromophenyl)-4,4-difluorobut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]-3-fluorothiophene-2-carboxylic acid
SMILESO=C(O)c1sc(CCCN2C(=O)OCCC2/C=C/CC(F)(F)c2cccc(Br)c2)cc1F
InChIInChI=1S/C22H21BrF3NO4S/c23-15-5-1-4-14(12-15)22(25,26)9-2-6-16-8-11-31-21(30)27(16)10-3-7-17-13-18(24)19(32-17)20(28)29/h1-2,4-6,12-13,16H,3,7-11H2,(H,28,29)/b6-2+
InChIKeyNDPDAIRUWURNNA-QHHAFSJGSA-N
XLogP6.23
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.38
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[3-[4-[(E)-4-(3-bromophenyl)-4,4-difluorobut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]-3-fluorothiophene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-[(E)-4-(3-bromophenyl)-4,4-difluorobut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]-3-fluorothiophene-2-carboxylic acid?
The IUPAC name of 5-[3-[4-[(E)-4-(3-bromophenyl)-4,4-difluorobut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]-3-fluorothiophene-2-carboxylic acid (CID 143400765) is 5-[3-[4-[(E)-4-(3-bromophenyl)-4,4-difluorobut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]-3-fluorothiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-[4-[(E)-4-(3-bromophenyl)-4,4-difluorobut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]-3-fluorothiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-[4-[(E)-4-(3-bromophenyl)-4,4-difluorobut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]-3-fluorothiophene-2-carboxylic acid is O=C(O)c1sc(CCCN2C(=O)OCCC2/C=C/CC(F)(F)c2cccc(Br)c2)cc1F.
What is the InChIKey of 5-[3-[4-[(E)-4-(3-bromophenyl)-4,4-difluorobut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]-3-fluorothiophene-2-carboxylic acid?
The InChIKey is NDPDAIRUWURNNA-QHHAFSJGSA-N. The full InChI is InChI=1S/C22H21BrF3NO4S/c23-15-5-1-4-14(12-15)22(25,26)9-2-6-16-8-11-31-21(30)27(16)10-3-7-17-13-18(24)19(32-17)20(28)29/h1-2,4-6,12-13,16H,3,7-11H2,(H,28,29)/b6-2+.
What are the key properties of 5-[3-[4-[(E)-4-(3-bromophenyl)-4,4-difluorobut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]-3-fluorothiophene-2-carboxylic acid?
5-[3-[4-[(E)-4-(3-bromophenyl)-4,4-difluorobut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]-3-fluorothiophene-2-carboxylic acid has a molecular weight of 532.38 g/mol, XLogP of 6.23, 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-(3-bromophenyl)-4,4-difluorobut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]-3-fluorothiophene-2-carboxylic acid is sourced from PubChem (CID 143400765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).