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

C17H13BrN2O3 — CID 2389097

IUPAC[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OCc2nnc(-c3ccc(Br)cc3)o2)cc1
InChIInChI=1S/C17H13BrN2O3/c1-11-2-4-13(5-3-11)17(21)22-10-15-19-20-16(23-15)12-6-8-14(18)9-7-12/h2-9H,10H2,1H3
InChIKeyDDJYTBSCALLQIQ-UHFFFAOYSA-N
MW373.21 g/mol
LogP4.16
Rot. Bonds4

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

[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-methylbenzoate (PubChem CID 2389097) has the molecular formula C17H13BrN2O3 and a molecular weight of 373.21 g/mol. Its IUPAC name is [5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-methylbenzoate.

Molecular Properties

Compound Name[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-methylbenzoate
PubChem CID2389097
Molecular FormulaC17H13BrN2O3
Molecular Weight373.21 g/mol
Exact Mass372.01
IUPAC Name[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OCc2nnc(-c3ccc(Br)cc3)o2)cc1
InChIInChI=1S/C17H13BrN2O3/c1-11-2-4-13(5-3-11)17(21)22-10-15-19-20-16(23-15)12-6-8-14(18)9-7-12/h2-9H,10H2,1H3
InChIKeyDDJYTBSCALLQIQ-UHFFFAOYSA-N
XLogP4.16
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.21
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-methylbenzoate?
The IUPAC name of [5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-methylbenzoate (CID 2389097) is [5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-methylbenzoate.
What is the SMILES notation for [5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-methylbenzoate?
The canonical SMILES for [5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-methylbenzoate is Cc1ccc(C(=O)OCc2nnc(-c3ccc(Br)cc3)o2)cc1.
What is the InChIKey of [5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-methylbenzoate?
The InChIKey is DDJYTBSCALLQIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN2O3/c1-11-2-4-13(5-3-11)17(21)22-10-15-19-20-16(23-15)12-6-8-14(18)9-7-12/h2-9H,10H2,1H3.
What are the key properties of [5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-methylbenzoate?
[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-methylbenzoate has a molecular weight of 373.21 g/mol, XLogP of 4.16, 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 4-methylbenzoate is sourced from PubChem (CID 2389097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).