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

C16H9BrCl2N2O3 — CID 16523111

IUPAC[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2,3-dichlorobenzoate
SMILESO=C(OCc1nnc(-c2ccc(Br)cc2)o1)c1cccc(Cl)c1Cl
InChIInChI=1S/C16H9BrCl2N2O3/c17-10-6-4-9(5-7-10)15-21-20-13(24-15)8-23-16(22)11-2-1-3-12(18)14(11)19/h1-7H,8H2
InChIKeyXLUPKJMMAKOYCX-UHFFFAOYSA-N
MW428.07 g/mol
LogP5.16
Rot. Bonds4

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

[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2,3-dichlorobenzoate (PubChem CID 16523111) has the molecular formula C16H9BrCl2N2O3 and a molecular weight of 428.07 g/mol. Its IUPAC name is [5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2,3-dichlorobenzoate.

Molecular Properties

Compound Name[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2,3-dichlorobenzoate
PubChem CID16523111
Molecular FormulaC16H9BrCl2N2O3
Molecular Weight428.07 g/mol
Exact Mass425.92
IUPAC Name[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2,3-dichlorobenzoate
SMILESO=C(OCc1nnc(-c2ccc(Br)cc2)o1)c1cccc(Cl)c1Cl
InChIInChI=1S/C16H9BrCl2N2O3/c17-10-6-4-9(5-7-10)15-21-20-13(24-15)8-23-16(22)11-2-1-3-12(18)14(11)19/h1-7H,8H2
InChIKeyXLUPKJMMAKOYCX-UHFFFAOYSA-N
XLogP5.16
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.07
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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 2-ethoxybenzoate
CID 16523857
[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 2,5-dimethylfuran-3-carboxylate
CID 16531522
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2,3-dimethylbenzoate
CID 7968212
[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
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-bromobenzoate
CID 2642860
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-bromofuran-2-carboxylate
CID 8014044
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(4-chlorobenzoyl)amino]benzoate
CID 30221026
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(4-methylbenzoyl)benzoate
CID 2109285
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[methyl(phenyl)carbamoyl]benzoate
CID 16510820

Frequently Asked Questions

What is the IUPAC name of [5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2,3-dichlorobenzoate?
The IUPAC name of [5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2,3-dichlorobenzoate (CID 16523111) is [5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2,3-dichlorobenzoate.
What is the SMILES notation for [5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2,3-dichlorobenzoate?
The canonical SMILES for [5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2,3-dichlorobenzoate is O=C(OCc1nnc(-c2ccc(Br)cc2)o1)c1cccc(Cl)c1Cl.
What is the InChIKey of [5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2,3-dichlorobenzoate?
The InChIKey is XLUPKJMMAKOYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrCl2N2O3/c17-10-6-4-9(5-7-10)15-21-20-13(24-15)8-23-16(22)11-2-1-3-12(18)14(11)19/h1-7H,8H2.
What are the key properties of [5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2,3-dichlorobenzoate?
[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2,3-dichlorobenzoate has a molecular weight of 428.07 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2,3-dichlorobenzoate is sourced from PubChem (CID 16523111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).