[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methyl 3-fluoro-4-methylbenzoate

C17H15FN2O4 — CID 9387086

IUPAC[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methyl 3-fluoro-4-methylbenzoate
SMILESCc1cc(-c2nnc(COC(=O)c3ccc(C)c(F)c3)o2)c(C)o1
InChIInChI=1S/C17H15FN2O4/c1-9-4-5-12(7-14(9)18)17(21)22-8-15-19-20-16(24-15)13-6-10(2)23-11(13)3/h4-7H,8H2,1-3H3
InChIKeyIJJUDZDAUAHHQN-UHFFFAOYSA-N
MW330.32 g/mol
LogP3.75
Rot. Bonds4

About [5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methyl 3-fluoro-4-methylbenzoate

[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methyl 3-fluoro-4-methylbenzoate (PubChem CID 9387086) has the molecular formula C17H15FN2O4 and a molecular weight of 330.32 g/mol. Its IUPAC name is [5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methyl 3-fluoro-4-methylbenzoate.

Molecular Properties

Compound Name[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methyl 3-fluoro-4-methylbenzoate
PubChem CID9387086
Molecular FormulaC17H15FN2O4
Molecular Weight330.32 g/mol
Exact Mass330.10
IUPAC Name[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methyl 3-fluoro-4-methylbenzoate
SMILESCc1cc(-c2nnc(COC(=O)c3ccc(C)c(F)c3)o2)c(C)o1
InChIInChI=1S/C17H15FN2O4/c1-9-4-5-12(7-14(9)18)17(21)22-8-15-19-20-16(24-15)13-6-10(2)23-11(13)3/h4-7H,8H2,1-3H3
InChIKeyIJJUDZDAUAHHQN-UHFFFAOYSA-N
XLogP3.75
TPSA78.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.32
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methyl 3-fluoro-4-methylbenzoate with MolForge

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Related Compounds

[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 3,4-dimethylbenzoate
CID 7793900
[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methyl 1-methylindole-3-carboxylate
CID 8817550
[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8948985
(5-methyl-1,2-oxazol-3-yl)methyl 3-fluoro-4-methylbenzoate
CID 52515134
[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 2,3-dimethylquinoxaline-6-carboxylate
CID 2996247
[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methyl 2-(3,5-dimethyl-1H-pyrazol-4-yl)acetate
CID 47007556
(2-fluorophenyl)methyl 3-fluoro-4-methylbenzoate
CID 52515102
3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 62070769
[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2,5-dimethylfuran-3-carboxylate
CID 16531522
[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-methylbenzoate
CID 7971468
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3,4-dimethoxybenzoate
CID 8010721
2-(bromomethyl)-5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazole
CID 81222711

Frequently Asked Questions

What is the IUPAC name of [5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methyl 3-fluoro-4-methylbenzoate?
The IUPAC name of [5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methyl 3-fluoro-4-methylbenzoate (CID 9387086) is [5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methyl 3-fluoro-4-methylbenzoate.
What is the SMILES notation for [5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methyl 3-fluoro-4-methylbenzoate?
The canonical SMILES for [5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methyl 3-fluoro-4-methylbenzoate is Cc1cc(-c2nnc(COC(=O)c3ccc(C)c(F)c3)o2)c(C)o1.
What is the InChIKey of [5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methyl 3-fluoro-4-methylbenzoate?
The InChIKey is IJJUDZDAUAHHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O4/c1-9-4-5-12(7-14(9)18)17(21)22-8-15-19-20-16(24-15)13-6-10(2)23-11(13)3/h4-7H,8H2,1-3H3.
What are the key properties of [5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methyl 3-fluoro-4-methylbenzoate?
[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methyl 3-fluoro-4-methylbenzoate has a molecular weight of 330.32 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methyl 3-fluoro-4-methylbenzoate is sourced from PubChem (CID 9387086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).