1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 2-(4-bromophenoxy)acetate

C19H16BrFN2O4 — CID 46538254

IUPAC1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 2-(4-bromophenoxy)acetate
SMILESCc1ccc(-c2noc(C(C)OC(=O)COc3ccc(Br)cc3)n2)cc1F
InChIInChI=1S/C19H16BrFN2O4/c1-11-3-4-13(9-16(11)21)18-22-19(27-23-18)12(2)26-17(24)10-25-15-7-5-14(20)6-8-15/h3-9,12H,10H2,1-2H3
InChIKeyKMKMUATYVZHUEG-UHFFFAOYSA-N
MW435.25 g/mol
LogP4.63
Rot. Bonds6

About 1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 2-(4-bromophenoxy)acetate

1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 2-(4-bromophenoxy)acetate (PubChem CID 46538254) has the molecular formula C19H16BrFN2O4 and a molecular weight of 435.25 g/mol. Its IUPAC name is 1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 2-(4-bromophenoxy)acetate.

Molecular Properties

Compound Name1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 2-(4-bromophenoxy)acetate
PubChem CID46538254
Molecular FormulaC19H16BrFN2O4
Molecular Weight435.25 g/mol
Exact Mass434.03
IUPAC Name1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 2-(4-bromophenoxy)acetate
SMILESCc1ccc(-c2noc(C(C)OC(=O)COc3ccc(Br)cc3)n2)cc1F
InChIInChI=1S/C19H16BrFN2O4/c1-11-3-4-13(9-16(11)21)18-22-19(27-23-18)12(2)26-17(24)10-25-15-7-5-14(20)6-8-15/h3-9,12H,10H2,1-2H3
InChIKeyKMKMUATYVZHUEG-UHFFFAOYSA-N
XLogP4.63
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.25
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[1-(4-ethoxyphenoxy)ethyl]-3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazole
CID 112815966
1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 46573945
1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 2-[(3,4-dimethoxybenzoyl)amino]acetate
CID 55524855
1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 6-chloropyridine-3-carboxylate
CID 55546930
2-O-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56505392
1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 2-quinoxalin-2-ylsulfanylacetate
CID 55561753
1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 3-ethoxy-4-methoxybenzoate
CID 55537335
1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate
CID 55561868
1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 3-(2,3-dimethoxyphenyl)propanoate
CID 55563457
[(1R)-1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl] acetate
CID 44605912
1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 2-(difluoromethoxy)benzoate
CID 46544369
1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate
CID 55528067

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 2-(4-bromophenoxy)acetate?
The IUPAC name of 1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 2-(4-bromophenoxy)acetate (CID 46538254) is 1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 2-(4-bromophenoxy)acetate.
What is the SMILES notation for 1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 2-(4-bromophenoxy)acetate?
The canonical SMILES for 1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 2-(4-bromophenoxy)acetate is Cc1ccc(-c2noc(C(C)OC(=O)COc3ccc(Br)cc3)n2)cc1F.
What is the InChIKey of 1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 2-(4-bromophenoxy)acetate?
The InChIKey is KMKMUATYVZHUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrFN2O4/c1-11-3-4-13(9-16(11)21)18-22-19(27-23-18)12(2)26-17(24)10-25-15-7-5-14(20)6-8-15/h3-9,12H,10H2,1-2H3.
What are the key properties of 1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 2-(4-bromophenoxy)acetate?
1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 2-(4-bromophenoxy)acetate has a molecular weight of 435.25 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 2-(4-bromophenoxy)acetate is sourced from PubChem (CID 46538254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).