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

C17H13ClN2O3 — CID 8512172

IUPAC[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methylbenzoate
SMILESCc1ccccc1C(=O)OCc1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C17H13ClN2O3/c1-11-4-2-3-5-14(11)17(21)22-10-15-19-16(20-23-15)12-6-8-13(18)9-7-12/h2-9H,10H2,1H3
InChIKeyUXRXGJQXBNGIDZ-UHFFFAOYSA-N
MW328.76 g/mol
LogP4.06
Rot. Bonds4

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

[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methylbenzoate (PubChem CID 8512172) has the molecular formula C17H13ClN2O3 and a molecular weight of 328.76 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methylbenzoate.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methylbenzoate
PubChem CID8512172
Molecular FormulaC17H13ClN2O3
Molecular Weight328.76 g/mol
Exact Mass328.06
IUPAC Name[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methylbenzoate
SMILESCc1ccccc1C(=O)OCc1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C17H13ClN2O3/c1-11-4-2-3-5-14(11)17(21)22-10-15-19-16(20-23-15)12-6-8-13(18)9-7-12/h2-9H,10H2,1H3
InChIKeyUXRXGJQXBNGIDZ-UHFFFAOYSA-N
XLogP4.06
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.76
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-O-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56504722
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-hydroxybenzoate
CID 16540219
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 5-methyl-1-phenylpyrazole-4-carboxylate
CID 34278244
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2,6-dimethoxybenzoate
CID 8513481
[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-amino-3-methylbenzoate
CID 16611757
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N,2-dimethylbenzamide
CID 8835627
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(oxolan-2-ylmethylsulfanyl)benzoate
CID 55405536
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-chloro-4-fluorobenzoate
CID 8520210
1-O-methyl 2-O-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl] benzene-1,2-dicarboxylate
CID 56504594
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-chloro-4,5-difluorobenzoate
CID 16528234
[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-chloro-2-fluorobenzoate
CID 8624911
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 1-methylpyrazole-4-carboxylate
CID 40767451

Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methylbenzoate?
The IUPAC name of [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methylbenzoate (CID 8512172) is [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methylbenzoate.
What is the SMILES notation for [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methylbenzoate?
The canonical SMILES for [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methylbenzoate is Cc1ccccc1C(=O)OCc1nc(-c2ccc(Cl)cc2)no1.
What is the InChIKey of [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methylbenzoate?
The InChIKey is UXRXGJQXBNGIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O3/c1-11-4-2-3-5-14(11)17(21)22-10-15-19-16(20-23-15)12-6-8-13(18)9-7-12/h2-9H,10H2,1H3.
What are the key properties of [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methylbenzoate?
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methylbenzoate has a molecular weight of 328.76 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methylbenzoate is sourced from PubChem (CID 8512172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).