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

C16H11ClN2O3 — CID 19657942

IUPACmethyl 4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc(-c3ccccc3Cl)no2)cc1
InChIInChI=1S/C16H11ClN2O3/c1-21-16(20)11-8-6-10(7-9-11)15-18-14(19-22-15)12-4-2-3-5-13(12)17/h2-9H,1H3
InChIKeyKEIIOYIPNXBTNI-UHFFFAOYSA-N
MW314.73 g/mol
LogP3.84
Rot. Bonds3

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

methyl 4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]benzoate (PubChem CID 19657942) has the molecular formula C16H11ClN2O3 and a molecular weight of 314.73 g/mol. Its IUPAC name is methyl 4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]benzoate
PubChem CID19657942
Molecular FormulaC16H11ClN2O3
Molecular Weight314.73 g/mol
Exact Mass314.05
IUPAC Namemethyl 4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc(-c3ccccc3Cl)no2)cc1
InChIInChI=1S/C16H11ClN2O3/c1-21-16(20)11-8-6-10(7-9-11)15-18-14(19-22-15)12-4-2-3-5-13(12)17/h2-9H,1H3
InChIKeyKEIIOYIPNXBTNI-UHFFFAOYSA-N
XLogP3.84
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.73
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-oxadiazole
CID 2183774
methyl 2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]acetate
CID 79474434
ethyl 3-(2-chlorophenyl)-1,2,4-oxadiazole-5-carboxylate
CID 55191222
methyl 4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]benzoate
CID 6461496
4-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 24747216
2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-propan-2-ylbenzamide
CID 665429
methyl 4-[5-(3-chlorothiophen-2-yl)-1,2,4-oxadiazol-3-yl]benzoate
CID 22147847
methyl 4-[5-(3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]benzoate
CID 75456998
methyl 4-(3-butyl-1,2,4-oxadiazol-5-yl)benzoate
CID 59913410
methyl 4-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]benzoate
CID 130232626
methyl 5-[[3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-oxo-1-pyridinyl]methyl]furan-2-carboxylate
CID 71794632
3-(2-chlorophenyl)-5-pyridin-3-yl-1,2,4-oxadiazole
CID 2031229

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]benzoate?
The IUPAC name of methyl 4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]benzoate (CID 19657942) is methyl 4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]benzoate.
What is the SMILES notation for methyl 4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]benzoate?
The canonical SMILES for methyl 4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]benzoate is COC(=O)c1ccc(-c2nc(-c3ccccc3Cl)no2)cc1.
What is the InChIKey of methyl 4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]benzoate?
The InChIKey is KEIIOYIPNXBTNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN2O3/c1-21-16(20)11-8-6-10(7-9-11)15-18-14(19-22-15)12-4-2-3-5-13(12)17/h2-9H,1H3.
What are the key properties of methyl 4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]benzoate?
methyl 4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]benzoate has a molecular weight of 314.73 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]benzoate is sourced from PubChem (CID 19657942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).