5-[(1E)-buta-1,3-dienyl]-3-(4-fluorophenyl)-1,2-oxazole

C13H10FNO — CID 101268733

IUPAC5-[(1E)-buta-1,3-dienyl]-3-(4-fluorophenyl)-1,2-oxazole
SMILESC=C/C=C/c1cc(-c2ccc(F)cc2)no1
InChIInChI=1S/C13H10FNO/c1-2-3-4-12-9-13(15-16-12)10-5-7-11(14)8-6-10/h2-9H,1H2/b4-3+
InChIKeyCHUPQOQPDKWIAT-ONEGZZNKSA-N
MW215.23 g/mol
LogP3.68
Rot. Bonds3

About 5-[(1E)-buta-1,3-dienyl]-3-(4-fluorophenyl)-1,2-oxazole

5-[(1E)-buta-1,3-dienyl]-3-(4-fluorophenyl)-1,2-oxazole (PubChem CID 101268733) has the molecular formula C13H10FNO and a molecular weight of 215.23 g/mol. Its IUPAC name is 5-[(1E)-buta-1,3-dienyl]-3-(4-fluorophenyl)-1,2-oxazole.

Molecular Properties

Compound Name5-[(1E)-buta-1,3-dienyl]-3-(4-fluorophenyl)-1,2-oxazole
PubChem CID101268733
Molecular FormulaC13H10FNO
Molecular Weight215.23 g/mol
Exact Mass215.07
IUPAC Name5-[(1E)-buta-1,3-dienyl]-3-(4-fluorophenyl)-1,2-oxazole
SMILESC=C/C=C/c1cc(-c2ccc(F)cc2)no1
InChIInChI=1S/C13H10FNO/c1-2-3-4-12-9-13(15-16-12)10-5-7-11(14)8-6-10/h2-9H,1H2/b4-3+
InChIKeyCHUPQOQPDKWIAT-ONEGZZNKSA-N
XLogP3.68
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.23
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(1-azabicyclo[2.2.2]octan-3-yl)ethenyl]-3-(4-fluorophenyl)-1,2-oxazole
CID 142662617
[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methanol
CID 22064141
4-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]phenol
CID 135604711
1-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]ethanamine
CID 114420287
3-(4-fluorophenyl)-5-piperidin-4-yl-1,2-oxazole
CID 170765884
2-bromo-1-[(1E)-buta-1,3-dienyl]-4-fluorobenzene
CID 169084870
(E)-1-[3-(4-methylphenyl)-1,2-oxazol-5-yl]pent-1-en-3-one
CID 154926197
5-(4-fluorophenyl)-3-pyrimidin-5-yl-1,2-oxazole
CID 44546486
1-[(1E)-buta-1,3-dienyl]-2,4-difluorobenzene
CID 178070842
3-(4-propan-2-ylphenyl)-1,2-oxazole-5-carbaldehyde
CID 82126942
4-N,6-N-diphenyl-2-N-[4-[5-[(E)-2-phenylethenyl]-1,2-oxazol-3-yl]phenyl]-1,3,5-triazine-2,4,6-triamine
CID 46939289
(E)-1-(3-phenyl-1,2-oxazol-5-yl)pent-1-en-3-one
CID 154926167

Frequently Asked Questions

What is the IUPAC name of 5-[(1E)-buta-1,3-dienyl]-3-(4-fluorophenyl)-1,2-oxazole?
The IUPAC name of 5-[(1E)-buta-1,3-dienyl]-3-(4-fluorophenyl)-1,2-oxazole (CID 101268733) is 5-[(1E)-buta-1,3-dienyl]-3-(4-fluorophenyl)-1,2-oxazole.
What is the SMILES notation for 5-[(1E)-buta-1,3-dienyl]-3-(4-fluorophenyl)-1,2-oxazole?
The canonical SMILES for 5-[(1E)-buta-1,3-dienyl]-3-(4-fluorophenyl)-1,2-oxazole is C=C/C=C/c1cc(-c2ccc(F)cc2)no1.
What is the InChIKey of 5-[(1E)-buta-1,3-dienyl]-3-(4-fluorophenyl)-1,2-oxazole?
The InChIKey is CHUPQOQPDKWIAT-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H10FNO/c1-2-3-4-12-9-13(15-16-12)10-5-7-11(14)8-6-10/h2-9H,1H2/b4-3+.
What are the key properties of 5-[(1E)-buta-1,3-dienyl]-3-(4-fluorophenyl)-1,2-oxazole?
5-[(1E)-buta-1,3-dienyl]-3-(4-fluorophenyl)-1,2-oxazole has a molecular weight of 215.23 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1E)-buta-1,3-dienyl]-3-(4-fluorophenyl)-1,2-oxazole is sourced from PubChem (CID 101268733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).