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

C17H16N2O3 — CID 4784526

IUPACmethyl 4-[3-(2-methylphenyl)-2,5-dihydro-1,2,4-oxadiazol-5-yl]benzoate
SMILESCOC(=O)c1ccc(C2N=C(c3ccccc3C)NO2)cc1
InChIInChI=1S/C17H16N2O3/c1-11-5-3-4-6-14(11)15-18-16(22-19-15)12-7-9-13(10-8-12)17(20)21-2/h3-10,16H,1-2H3,(H,18,19)
InChIKeyAONXKMJBIAZGNL-UHFFFAOYSA-N
MW296.33 g/mol
LogP2.76
Rot. Bonds3

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

methyl 4-[3-(2-methylphenyl)-2,5-dihydro-1,2,4-oxadiazol-5-yl]benzoate (PubChem CID 4784526) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is methyl 4-[3-(2-methylphenyl)-2,5-dihydro-1,2,4-oxadiazol-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(2-methylphenyl)-2,5-dihydro-1,2,4-oxadiazol-5-yl]benzoate
PubChem CID4784526
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Namemethyl 4-[3-(2-methylphenyl)-2,5-dihydro-1,2,4-oxadiazol-5-yl]benzoate
SMILESCOC(=O)c1ccc(C2N=C(c3ccccc3C)NO2)cc1
InChIInChI=1S/C17H16N2O3/c1-11-5-3-4-6-14(11)15-18-16(22-19-15)12-7-9-13(10-8-12)17(20)21-2/h3-10,16H,1-2H3,(H,18,19)
InChIKeyAONXKMJBIAZGNL-UHFFFAOYSA-N
XLogP2.76
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(2-methylphenyl)-2,5-dihydro-1,2,4-oxadiazol-5-yl]benzoate?
The IUPAC name of methyl 4-[3-(2-methylphenyl)-2,5-dihydro-1,2,4-oxadiazol-5-yl]benzoate (CID 4784526) is methyl 4-[3-(2-methylphenyl)-2,5-dihydro-1,2,4-oxadiazol-5-yl]benzoate.
What is the SMILES notation for methyl 4-[3-(2-methylphenyl)-2,5-dihydro-1,2,4-oxadiazol-5-yl]benzoate?
The canonical SMILES for methyl 4-[3-(2-methylphenyl)-2,5-dihydro-1,2,4-oxadiazol-5-yl]benzoate is COC(=O)c1ccc(C2N=C(c3ccccc3C)NO2)cc1.
What is the InChIKey of methyl 4-[3-(2-methylphenyl)-2,5-dihydro-1,2,4-oxadiazol-5-yl]benzoate?
The InChIKey is AONXKMJBIAZGNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-11-5-3-4-6-14(11)15-18-16(22-19-15)12-7-9-13(10-8-12)17(20)21-2/h3-10,16H,1-2H3,(H,18,19).
What are the key properties of methyl 4-[3-(2-methylphenyl)-2,5-dihydro-1,2,4-oxadiazol-5-yl]benzoate?
methyl 4-[3-(2-methylphenyl)-2,5-dihydro-1,2,4-oxadiazol-5-yl]benzoate has a molecular weight of 296.33 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(2-methylphenyl)-2,5-dihydro-1,2,4-oxadiazol-5-yl]benzoate is sourced from PubChem (CID 4784526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).