[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-ethoxybenzoate

C18H15BrN2O4 — CID 16523857

IUPAC[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-ethoxybenzoate
SMILESCCOc1ccccc1C(=O)OCc1nnc(-c2ccc(Br)cc2)o1
InChIInChI=1S/C18H15BrN2O4/c1-2-23-15-6-4-3-5-14(15)18(22)24-11-16-20-21-17(25-16)12-7-9-13(19)10-8-12/h3-10H,2,11H2,1H3
InChIKeyZCKDZVNSVJUAEJ-UHFFFAOYSA-N
MW403.23 g/mol
LogP4.25
Rot. Bonds6

About [5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-ethoxybenzoate

[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-ethoxybenzoate (PubChem CID 16523857) has the molecular formula C18H15BrN2O4 and a molecular weight of 403.23 g/mol. Its IUPAC name is [5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-ethoxybenzoate.

Molecular Properties

Compound Name[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-ethoxybenzoate
PubChem CID16523857
Molecular FormulaC18H15BrN2O4
Molecular Weight403.23 g/mol
Exact Mass402.02
IUPAC Name[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-ethoxybenzoate
SMILESCCOc1ccccc1C(=O)OCc1nnc(-c2ccc(Br)cc2)o1
InChIInChI=1S/C18H15BrN2O4/c1-2-23-15-6-4-3-5-14(15)18(22)24-11-16-20-21-17(25-16)12-7-9-13(19)10-8-12/h3-10H,2,11H2,1H3
InChIKeyZCKDZVNSVJUAEJ-UHFFFAOYSA-N
XLogP4.25
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.23
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl naphthalene-1-carboxylate
CID 7377254
[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-ethoxy-3-methoxybenzoate
CID 16516095
[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(phenoxymethyl)benzoate
CID 16520769
[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2,3-dichlorobenzoate
CID 16523111
[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2,5-dimethylfuran-3-carboxylate
CID 16531522
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 8731970
2-O-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 16508525
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-bromobenzoate
CID 2642860
[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-cyanobenzoate
CID 16522650
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-methylsulfanylbenzoate
CID 8891104
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-ethoxybenzoate
CID 8607847
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-ethoxybenzoate
CID 9197557

Frequently Asked Questions

What is the IUPAC name of [5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-ethoxybenzoate?
The IUPAC name of [5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-ethoxybenzoate (CID 16523857) is [5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-ethoxybenzoate.
What is the SMILES notation for [5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-ethoxybenzoate?
The canonical SMILES for [5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-ethoxybenzoate is CCOc1ccccc1C(=O)OCc1nnc(-c2ccc(Br)cc2)o1.
What is the InChIKey of [5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-ethoxybenzoate?
The InChIKey is ZCKDZVNSVJUAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN2O4/c1-2-23-15-6-4-3-5-14(15)18(22)24-11-16-20-21-17(25-16)12-7-9-13(19)10-8-12/h3-10H,2,11H2,1H3.
What are the key properties of [5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-ethoxybenzoate?
[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-ethoxybenzoate has a molecular weight of 403.23 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-ethoxybenzoate is sourced from PubChem (CID 16523857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).