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

C16H12N2O4 — CID 75456998

IUPACmethyl 4-[5-(3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2noc(-c3cccc(O)c3)n2)cc1
InChIInChI=1S/C16H12N2O4/c1-21-16(20)11-7-5-10(6-8-11)14-17-15(22-18-14)12-3-2-4-13(19)9-12/h2-9,19H,1H3
InChIKeyNPRSMDAXLAENRK-UHFFFAOYSA-N
MW296.28 g/mol
LogP2.90
Rot. Bonds3

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

methyl 4-[5-(3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]benzoate (PubChem CID 75456998) has the molecular formula C16H12N2O4 and a molecular weight of 296.28 g/mol. Its IUPAC name is methyl 4-[5-(3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-(3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]benzoate
PubChem CID75456998
Molecular FormulaC16H12N2O4
Molecular Weight296.28 g/mol
Exact Mass296.08
IUPAC Namemethyl 4-[5-(3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2noc(-c3cccc(O)c3)n2)cc1
InChIInChI=1S/C16H12N2O4/c1-21-16(20)11-7-5-10(6-8-11)14-17-15(22-18-14)12-3-2-4-13(19)9-12/h2-9,19H,1H3
InChIKeyNPRSMDAXLAENRK-UHFFFAOYSA-N
XLogP2.90
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-(3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]benzoate?
The IUPAC name of methyl 4-[5-(3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]benzoate (CID 75456998) is methyl 4-[5-(3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]benzoate.
What is the SMILES notation for methyl 4-[5-(3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]benzoate?
The canonical SMILES for methyl 4-[5-(3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]benzoate is COC(=O)c1ccc(-c2noc(-c3cccc(O)c3)n2)cc1.
What is the InChIKey of methyl 4-[5-(3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]benzoate?
The InChIKey is NPRSMDAXLAENRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O4/c1-21-16(20)11-7-5-10(6-8-11)14-17-15(22-18-14)12-3-2-4-13(19)9-12/h2-9,19H,1H3.
What are the key properties of methyl 4-[5-(3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]benzoate?
methyl 4-[5-(3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]benzoate has a molecular weight of 296.28 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-(3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]benzoate is sourced from PubChem (CID 75456998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).