5-[[(2Z,4E)-5-fluoro-2-(1-fluoroethenyl)hexa-2,4-dienoxy]methyl]-1,2-oxazole-3-carbaldehyde

C13H13F2NO3 — CID 134390221

IUPAC5-[[(2Z,4E)-5-fluoro-2-(1-fluoroethenyl)hexa-2,4-dienoxy]methyl]-1,2-oxazole-3-carbaldehyde
SMILESC=C(F)/C(=C\C=C(/C)F)COCc1cc(C=O)no1
InChIInChI=1S/C13H13F2NO3/c1-9(14)3-4-11(10(2)15)7-18-8-13-5-12(6-17)16-19-13/h3-6H,2,7-8H2,1H3/b9-3+,11-4-
InChIKeySNMQSKAFIAHHHK-USKHSNOHSA-N
MW269.25 g/mol
LogP3.29
Rot. Bonds7

About 5-[[(2Z,4E)-5-fluoro-2-(1-fluoroethenyl)hexa-2,4-dienoxy]methyl]-1,2-oxazole-3-carbaldehyde

5-[[(2Z,4E)-5-fluoro-2-(1-fluoroethenyl)hexa-2,4-dienoxy]methyl]-1,2-oxazole-3-carbaldehyde (PubChem CID 134390221) has the molecular formula C13H13F2NO3 and a molecular weight of 269.25 g/mol. Its IUPAC name is 5-[[(2Z,4E)-5-fluoro-2-(1-fluoroethenyl)hexa-2,4-dienoxy]methyl]-1,2-oxazole-3-carbaldehyde.

Molecular Properties

Compound Name5-[[(2Z,4E)-5-fluoro-2-(1-fluoroethenyl)hexa-2,4-dienoxy]methyl]-1,2-oxazole-3-carbaldehyde
PubChem CID134390221
Molecular FormulaC13H13F2NO3
Molecular Weight269.25 g/mol
Exact Mass269.09
IUPAC Name5-[[(2Z,4E)-5-fluoro-2-(1-fluoroethenyl)hexa-2,4-dienoxy]methyl]-1,2-oxazole-3-carbaldehyde
SMILESC=C(F)/C(=C\C=C(/C)F)COCc1cc(C=O)no1
InChIInChI=1S/C13H13F2NO3/c1-9(14)3-4-11(10(2)15)7-18-8-13-5-12(6-17)16-19-13/h3-6H,2,7-8H2,1H3/b9-3+,11-4-
InChIKeySNMQSKAFIAHHHK-USKHSNOHSA-N
XLogP3.29
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2Z,4E)-5-fluoro-2-(1-fluoroethenyl)hexa-2,4-dienoxy]methyl]-1,2-oxazole-3-carbaldehyde?
The IUPAC name of 5-[[(2Z,4E)-5-fluoro-2-(1-fluoroethenyl)hexa-2,4-dienoxy]methyl]-1,2-oxazole-3-carbaldehyde (CID 134390221) is 5-[[(2Z,4E)-5-fluoro-2-(1-fluoroethenyl)hexa-2,4-dienoxy]methyl]-1,2-oxazole-3-carbaldehyde.
What is the SMILES notation for 5-[[(2Z,4E)-5-fluoro-2-(1-fluoroethenyl)hexa-2,4-dienoxy]methyl]-1,2-oxazole-3-carbaldehyde?
The canonical SMILES for 5-[[(2Z,4E)-5-fluoro-2-(1-fluoroethenyl)hexa-2,4-dienoxy]methyl]-1,2-oxazole-3-carbaldehyde is C=C(F)/C(=C\C=C(/C)F)COCc1cc(C=O)no1.
What is the InChIKey of 5-[[(2Z,4E)-5-fluoro-2-(1-fluoroethenyl)hexa-2,4-dienoxy]methyl]-1,2-oxazole-3-carbaldehyde?
The InChIKey is SNMQSKAFIAHHHK-USKHSNOHSA-N. The full InChI is InChI=1S/C13H13F2NO3/c1-9(14)3-4-11(10(2)15)7-18-8-13-5-12(6-17)16-19-13/h3-6H,2,7-8H2,1H3/b9-3+,11-4-.
What are the key properties of 5-[[(2Z,4E)-5-fluoro-2-(1-fluoroethenyl)hexa-2,4-dienoxy]methyl]-1,2-oxazole-3-carbaldehyde?
5-[[(2Z,4E)-5-fluoro-2-(1-fluoroethenyl)hexa-2,4-dienoxy]methyl]-1,2-oxazole-3-carbaldehyde has a molecular weight of 269.25 g/mol, XLogP of 3.29, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2Z,4E)-5-fluoro-2-(1-fluoroethenyl)hexa-2,4-dienoxy]methyl]-1,2-oxazole-3-carbaldehyde is sourced from PubChem (CID 134390221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).