3-(3-fluoro-4-methylphenyl)-5-methyl-1,2,4-oxadiazole;6-methoxyhexyl prop-2-enoate

C20H27FN2O4 — CID 91208233

IUPAC3-(3-fluoro-4-methylphenyl)-5-methyl-1,2,4-oxadiazole;6-methoxyhexyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCOC.Cc1nc(-c2ccc(C)c(F)c2)no1
InChIInChI=1S/C10H9FN2O.C10H18O3/c1-6-3-4-8(5-9(6)11)10-12-7(2)14-13-10;1-3-10(11)13-9-7-5-4-6-8-12-2/h3-5H,1-2H3;3H,1,4-9H2,2H3
InChIKeyPUHUBQHVJHHBOM-UHFFFAOYSA-N
MW378.44 g/mol
LogP4.41
Rot. Bonds9

About 3-(3-fluoro-4-methylphenyl)-5-methyl-1,2,4-oxadiazole;6-methoxyhexyl prop-2-enoate

3-(3-fluoro-4-methylphenyl)-5-methyl-1,2,4-oxadiazole;6-methoxyhexyl prop-2-enoate (PubChem CID 91208233) has the molecular formula C20H27FN2O4 and a molecular weight of 378.44 g/mol. Its IUPAC name is 3-(3-fluoro-4-methylphenyl)-5-methyl-1,2,4-oxadiazole;6-methoxyhexyl prop-2-enoate.

Molecular Properties

Compound Name3-(3-fluoro-4-methylphenyl)-5-methyl-1,2,4-oxadiazole;6-methoxyhexyl prop-2-enoate
PubChem CID91208233
Molecular FormulaC20H27FN2O4
Molecular Weight378.44 g/mol
Exact Mass378.20
IUPAC Name3-(3-fluoro-4-methylphenyl)-5-methyl-1,2,4-oxadiazole;6-methoxyhexyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCOC.Cc1nc(-c2ccc(C)c(F)c2)no1
InChIInChI=1S/C10H9FN2O.C10H18O3/c1-6-3-4-8(5-9(6)11)10-12-7(2)14-13-10;1-3-10(11)13-9-7-5-4-6-8-12-2/h3-5H,1-2H3;3H,1,4-9H2,2H3
InChIKeyPUHUBQHVJHHBOM-UHFFFAOYSA-N
XLogP4.41
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-methoxybutyl prop-2-enoate;5-methyl-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 91560484
3-methoxypropyl prop-2-enoate;5-methyl-3-(2-methyl-4-pyridinyl)-1,2,4-oxadiazole
CID 91204406
6-[2-fluoro-4-[5-[3-[3-[3-fluoro-4-(6-prop-2-enoyloxyhexoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-[3-[3-fluoro-4-(5-prop-2-enoyloxypentoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]hexyl prop-2-enoate
CID 45280248
butyl methyl carbonate;5-(3-fluoro-4-methylphenyl)-3-methyl-1,2,4-oxadiazole;4-methoxybutyl prop-2-enoate;1-methoxyhexane;6-methoxyhexyl prop-2-enoate;methyl hexanoate
CID 91172868
6-methoxyhexyl prop-2-enoate;3-methyl-5-(4-methylphenyl)-1,2-oxazole
CID 91122695
3-(3-chloro-4-methylphenyl)-5-methyl-1,2,4-oxadiazole;4-methoxybutan-2-yl prop-2-enoate
CID 91006809
4-(3-fluoro-4-methylphenoxy)butyl prop-2-enoate
CID 59747405
2-methoxyethyl prop-2-enoate;(5-methyl-1,2,4-oxadiazol-3-yl) 4-methylbenzoate
CID 90870187
4-[4-(5-acetyloxy-1,2,4-oxadiazol-3-yl)phenoxy]butyl prop-2-enoate
CID 59775522
4-methoxybutyl prop-2-enoate
CID 22321356
2-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]acetic acid
CID 61273245
3-(3-fluoro-4-methylphenyl)-5-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]methyl]-1,2,4-oxadiazole
CID 51333661

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-4-methylphenyl)-5-methyl-1,2,4-oxadiazole;6-methoxyhexyl prop-2-enoate?
The IUPAC name of 3-(3-fluoro-4-methylphenyl)-5-methyl-1,2,4-oxadiazole;6-methoxyhexyl prop-2-enoate (CID 91208233) is 3-(3-fluoro-4-methylphenyl)-5-methyl-1,2,4-oxadiazole;6-methoxyhexyl prop-2-enoate.
What is the SMILES notation for 3-(3-fluoro-4-methylphenyl)-5-methyl-1,2,4-oxadiazole;6-methoxyhexyl prop-2-enoate?
The canonical SMILES for 3-(3-fluoro-4-methylphenyl)-5-methyl-1,2,4-oxadiazole;6-methoxyhexyl prop-2-enoate is C=CC(=O)OCCCCCCOC.Cc1nc(-c2ccc(C)c(F)c2)no1.
What is the InChIKey of 3-(3-fluoro-4-methylphenyl)-5-methyl-1,2,4-oxadiazole;6-methoxyhexyl prop-2-enoate?
The InChIKey is PUHUBQHVJHHBOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FN2O.C10H18O3/c1-6-3-4-8(5-9(6)11)10-12-7(2)14-13-10;1-3-10(11)13-9-7-5-4-6-8-12-2/h3-5H,1-2H3;3H,1,4-9H2,2H3.
What are the key properties of 3-(3-fluoro-4-methylphenyl)-5-methyl-1,2,4-oxadiazole;6-methoxyhexyl prop-2-enoate?
3-(3-fluoro-4-methylphenyl)-5-methyl-1,2,4-oxadiazole;6-methoxyhexyl prop-2-enoate has a molecular weight of 378.44 g/mol, XLogP of 4.41, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-4-methylphenyl)-5-methyl-1,2,4-oxadiazole;6-methoxyhexyl prop-2-enoate is sourced from PubChem (CID 91208233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).