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

C17H14N2O4 — CID 16540219

IUPAC[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-hydroxybenzoate
SMILESCc1ccc(-c2noc(COC(=O)c3ccccc3O)n2)cc1
InChIInChI=1S/C17H14N2O4/c1-11-6-8-12(9-7-11)16-18-15(23-19-16)10-22-17(21)13-4-2-3-5-14(13)20/h2-9,20H,10H2,1H3
InChIKeyOBHJEQXNLDNUCC-UHFFFAOYSA-N
MW310.31 g/mol
LogP3.11
Rot. Bonds4

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

[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-hydroxybenzoate (PubChem CID 16540219) has the molecular formula C17H14N2O4 and a molecular weight of 310.31 g/mol. Its IUPAC name is [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-hydroxybenzoate.

Molecular Properties

Compound Name[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-hydroxybenzoate
PubChem CID16540219
Molecular FormulaC17H14N2O4
Molecular Weight310.31 g/mol
Exact Mass310.10
IUPAC Name[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-hydroxybenzoate
SMILESCc1ccc(-c2noc(COC(=O)c3ccccc3O)n2)cc1
InChIInChI=1S/C17H14N2O4/c1-11-6-8-12(9-7-11)16-18-15(23-19-16)10-22-17(21)13-4-2-3-5-14(13)20/h2-9,20H,10H2,1H3
InChIKeyOBHJEQXNLDNUCC-UHFFFAOYSA-N
XLogP3.11
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methylbenzoate
CID 8512172
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methylsulfanylpyridine-3-carboxylate
CID 16529596
2-O-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56504722
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2,5-dimethylbenzoate
CID 29350373
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methylbenzoate
CID 40745448
2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]benzamide
CID 20896118
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-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-ethylsulfonylbenzoate
CID 8857809
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-ethoxybenzoate
CID 8607847
[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-amino-3-methylbenzoate
CID 16611757
[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(methylamino)benzoate
CID 16611330

Frequently Asked Questions

What is the IUPAC name of [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-hydroxybenzoate?
The IUPAC name of [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-hydroxybenzoate (CID 16540219) is [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-hydroxybenzoate.
What is the SMILES notation for [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-hydroxybenzoate?
The canonical SMILES for [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-hydroxybenzoate is Cc1ccc(-c2noc(COC(=O)c3ccccc3O)n2)cc1.
What is the InChIKey of [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-hydroxybenzoate?
The InChIKey is OBHJEQXNLDNUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4/c1-11-6-8-12(9-7-11)16-18-15(23-19-16)10-22-17(21)13-4-2-3-5-14(13)20/h2-9,20H,10H2,1H3.
What are the key properties of [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-hydroxybenzoate?
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-hydroxybenzoate has a molecular weight of 310.31 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-hydroxybenzoate is sourced from PubChem (CID 16540219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).