5-dodecoxy-3-(3-fluorophenyl)-1,3,4-oxadiazol-2-one

C20H29FN2O3 — CID 22475388

IUPAC5-dodecoxy-3-(3-fluorophenyl)-1,3,4-oxadiazol-2-one
SMILESCCCCCCCCCCCCOc1nn(-c2cccc(F)c2)c(=O)o1
InChIInChI=1S/C20H29FN2O3/c1-2-3-4-5-6-7-8-9-10-11-15-25-19-22-23(20(24)26-19)18-14-12-13-17(21)16-18/h12-14,16H,2-11,15H2,1H3
InChIKeyAVCWQAFZYHEIDX-UHFFFAOYSA-N
MW364.46 g/mol
LogP5.26
Rot. Bonds13

About 5-dodecoxy-3-(3-fluorophenyl)-1,3,4-oxadiazol-2-one

5-dodecoxy-3-(3-fluorophenyl)-1,3,4-oxadiazol-2-one (PubChem CID 22475388) has the molecular formula C20H29FN2O3 and a molecular weight of 364.46 g/mol. Its IUPAC name is 5-dodecoxy-3-(3-fluorophenyl)-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-dodecoxy-3-(3-fluorophenyl)-1,3,4-oxadiazol-2-one
PubChem CID22475388
Molecular FormulaC20H29FN2O3
Molecular Weight364.46 g/mol
Exact Mass364.22
IUPAC Name5-dodecoxy-3-(3-fluorophenyl)-1,3,4-oxadiazol-2-one
SMILESCCCCCCCCCCCCOc1nn(-c2cccc(F)c2)c(=O)o1
InChIInChI=1S/C20H29FN2O3/c1-2-3-4-5-6-7-8-9-10-11-15-25-19-22-23(20(24)26-19)18-14-12-13-17(21)16-18/h12-14,16H,2-11,15H2,1H3
InChIKeyAVCWQAFZYHEIDX-UHFFFAOYSA-N
XLogP5.26
TPSA57.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.46
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-decoxy-3-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-one
CID 22475402
5-(2-butoxyethoxy)-3-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-one
CID 22475395
[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl] heptanoate
CID 5034269
heptadecyl 3-fluorobenzoate
CID 588123
5-fluoro-2-hexadecoxy-3,1-benzoxazin-4-one
CID 22992194
2-(3-fluorophenyl)-4-[(4-hexoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3905340
4-heptyl-N-[4-(5-methoxy-2-oxo-1,3,4-oxadiazol-3-yl)phenyl]benzamide
CID 10158429
5-pentoxy-3H-1,3,4-oxadiazol-2-one
CID 67876772
(4E)-2-(3-fluorophenyl)-4-[(4-pentoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6046867
[dimethyl(nonoxy)silyl]oxy-(3-fluorophenoxy)-dimethylsilane
CID 91740398
2-fluoro-4-(3-fluorophenyl)-1-hexoxybenzene
CID 57117774
[1-(3-fluorophenyl)-3-propan-2-ylpyrazol-5-yl] 4-pentylbenzoate
CID 4538299

Frequently Asked Questions

What is the IUPAC name of 5-dodecoxy-3-(3-fluorophenyl)-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-dodecoxy-3-(3-fluorophenyl)-1,3,4-oxadiazol-2-one (CID 22475388) is 5-dodecoxy-3-(3-fluorophenyl)-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-dodecoxy-3-(3-fluorophenyl)-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-dodecoxy-3-(3-fluorophenyl)-1,3,4-oxadiazol-2-one is CCCCCCCCCCCCOc1nn(-c2cccc(F)c2)c(=O)o1.
What is the InChIKey of 5-dodecoxy-3-(3-fluorophenyl)-1,3,4-oxadiazol-2-one?
The InChIKey is AVCWQAFZYHEIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN2O3/c1-2-3-4-5-6-7-8-9-10-11-15-25-19-22-23(20(24)26-19)18-14-12-13-17(21)16-18/h12-14,16H,2-11,15H2,1H3.
What are the key properties of 5-dodecoxy-3-(3-fluorophenyl)-1,3,4-oxadiazol-2-one?
5-dodecoxy-3-(3-fluorophenyl)-1,3,4-oxadiazol-2-one has a molecular weight of 364.46 g/mol, XLogP of 5.26, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-dodecoxy-3-(3-fluorophenyl)-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 22475388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).