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

C18H16N2O4 — CID 40745448

IUPAC[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methylbenzoate
SMILESCOc1ccc(-c2noc(COC(=O)c3ccc(C)cc3)n2)cc1
InChIInChI=1S/C18H16N2O4/c1-12-3-5-14(6-4-12)18(21)23-11-16-19-17(20-24-16)13-7-9-15(22-2)10-8-13/h3-10H,11H2,1-2H3
InChIKeyJBSFPOVGEOCWAB-UHFFFAOYSA-N
MW324.34 g/mol
LogP3.41
Rot. Bonds5

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

[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methylbenzoate (PubChem CID 40745448) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methylbenzoate.

Molecular Properties

Compound Name[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methylbenzoate
PubChem CID40745448
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Name[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methylbenzoate
SMILESCOc1ccc(-c2noc(COC(=O)c3ccc(C)cc3)n2)cc1
InChIInChI=1S/C18H16N2O4/c1-12-3-5-14(6-4-12)18(21)23-11-16-19-17(20-24-16)13-7-9-15(22-2)10-8-13/h3-10H,11H2,1-2H3
InChIKeyJBSFPOVGEOCWAB-UHFFFAOYSA-N
XLogP3.41
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(dimethylamino)benzoate
CID 40738912
[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 1,3-benzodioxole-5-carboxylate
CID 40747174
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(4-methoxyphenyl)propanoate
CID 34740429
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2,4,5-trimethylfuran-3-carboxylate
CID 34793994
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-ethoxy-3-methoxybenzoate
CID 16516071
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methoxybenzoate
CID 9011220
[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methoxy-2-methylbenzoate
CID 51047397
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-fluoro-4-methoxybenzoate
CID 8509452
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl quinoxaline-6-carboxylate
CID 17478413
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl pyridine-2-carboxylate
CID 40734371
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2-amino-2-oxoethoxy)benzoate
CID 8678802

Frequently Asked Questions

What is the IUPAC name of [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methylbenzoate?
The IUPAC name of [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methylbenzoate (CID 40745448) is [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methylbenzoate.
What is the SMILES notation for [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methylbenzoate?
The canonical SMILES for [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methylbenzoate is COc1ccc(-c2noc(COC(=O)c3ccc(C)cc3)n2)cc1.
What is the InChIKey of [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methylbenzoate?
The InChIKey is JBSFPOVGEOCWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4/c1-12-3-5-14(6-4-12)18(21)23-11-16-19-17(20-24-16)13-7-9-15(22-2)10-8-13/h3-10H,11H2,1-2H3.
What are the key properties of [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methylbenzoate?
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methylbenzoate has a molecular weight of 324.34 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methylbenzoate is sourced from PubChem (CID 40745448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).