(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-bromophenoxy)acetate

C17H13BrN2O4 — CID 2080384

IUPAC(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-bromophenoxy)acetate
SMILESO=C(COc1ccc(Br)cc1)OCc1nnc(-c2ccccc2)o1
InChIInChI=1S/C17H13BrN2O4/c18-13-6-8-14(9-7-13)22-11-16(21)23-10-15-19-20-17(24-15)12-4-2-1-3-5-12/h1-9H,10-11H2
InChIKeyXYHGIDNNAFOFSL-UHFFFAOYSA-N
MW389.21 g/mol
LogP3.62
Rot. Bonds6

About (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-bromophenoxy)acetate

(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-bromophenoxy)acetate (PubChem CID 2080384) has the molecular formula C17H13BrN2O4 and a molecular weight of 389.21 g/mol. Its IUPAC name is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-bromophenoxy)acetate.

Molecular Properties

Compound Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-bromophenoxy)acetate
PubChem CID2080384
Molecular FormulaC17H13BrN2O4
Molecular Weight389.21 g/mol
Exact Mass388.01
IUPAC Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-bromophenoxy)acetate
SMILESO=C(COc1ccc(Br)cc1)OCc1nnc(-c2ccccc2)o1
InChIInChI=1S/C17H13BrN2O4/c18-13-6-8-14(9-7-13)22-11-16(21)23-10-15-19-20-17(24-15)12-4-2-1-3-5-12/h1-9H,10-11H2
InChIKeyXYHGIDNNAFOFSL-UHFFFAOYSA-N
XLogP3.62
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.21
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-Fluoro-phenyl)-5-m-tolyloxymethyl-[1,3,4]oxadiazole
CID 671988
(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(3,5-dimethylphenoxy)acetate
CID 2108229
[4-(5-Phenyl-[1,3,4]oxadiazol-2-yl)-phenoxy]-acetic acid ethyl ester
CID 647355
(5-Phenyl-[1,3,4]oxadiazol-2-ylsulfanyl)-acetic acid 4-bromo-phenyl ester
CID 1132616
(5-Phenyl-1,3,4-oxadiazol-2-YL)methyl 2-furoate
CID 2081182
2-(2-Bromophenyl)-5-[(2-chloro-4-fluorophenoxy)methyl]-1,3,4-oxadiazole
CID 2084335
2-[[5-(2-Bromophenyl)-1,3,4-oxadiazol-2-yl]methoxy]benzamide
CID 2089372
2-(2-Bromophenyl)-5-[(2-chlorophenoxy)methyl]-1,3,4-oxadiazole
CID 2091123
2-[[5-(2-Bromophenyl)-1,3,4-oxadiazol-2-yl]methoxy]benzonitrile
CID 2101223
(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl 4-oxochromene-2-carboxylate
CID 2103682
2-(2-Bromophenyl)-5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazole
CID 2161535
[5-(4-Bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-methylbenzoate
CID 2389097

Frequently Asked Questions

What is the IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-bromophenoxy)acetate?
The IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-bromophenoxy)acetate (CID 2080384) is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-bromophenoxy)acetate.
What is the SMILES notation for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-bromophenoxy)acetate?
The canonical SMILES for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-bromophenoxy)acetate is O=C(COc1ccc(Br)cc1)OCc1nnc(-c2ccccc2)o1.
What is the InChIKey of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-bromophenoxy)acetate?
The InChIKey is XYHGIDNNAFOFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN2O4/c18-13-6-8-14(9-7-13)22-11-16(21)23-10-15-19-20-17(24-15)12-4-2-1-3-5-12/h1-9H,10-11H2.
What are the key properties of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-bromophenoxy)acetate?
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-bromophenoxy)acetate has a molecular weight of 389.21 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-bromophenoxy)acetate is sourced from PubChem (CID 2080384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).