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

C18H14N2O6 — CID 40747174

IUPAC[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1,3-benzodioxole-5-carboxylate
SMILESCOc1ccc(-c2noc(COC(=O)c3ccc4c(c3)OCO4)n2)cc1
InChIInChI=1S/C18H14N2O6/c1-22-13-5-2-11(3-6-13)17-19-16(26-20-17)9-23-18(21)12-4-7-14-15(8-12)25-10-24-14/h2-8H,9-10H2,1H3
InChIKeyMLTVJPUPYXCNCD-UHFFFAOYSA-N
MW354.32 g/mol
LogP2.83
Rot. Bonds5

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

[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1,3-benzodioxole-5-carboxylate (PubChem CID 40747174) has the molecular formula C18H14N2O6 and a molecular weight of 354.32 g/mol. Its IUPAC name is [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1,3-benzodioxole-5-carboxylate
PubChem CID40747174
Molecular FormulaC18H14N2O6
Molecular Weight354.32 g/mol
Exact Mass354.09
IUPAC Name[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1,3-benzodioxole-5-carboxylate
SMILESCOc1ccc(-c2noc(COC(=O)c3ccc4c(c3)OCO4)n2)cc1
InChIInChI=1S/C18H14N2O6/c1-22-13-5-2-11(3-6-13)17-19-16(26-20-17)9-23-18(21)12-4-7-14-15(8-12)25-10-24-14/h2-8H,9-10H2,1H3
InChIKeyMLTVJPUPYXCNCD-UHFFFAOYSA-N
XLogP2.83
TPSA92.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.32
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl 6-methoxypyridine-3-carboxylate
CID 51047439
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methylbenzoate
CID 40745448
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(dimethylamino)benzoate
CID 40738912
[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl 3-(dimethylamino)benzoate
CID 46856657
[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl 3-chlorobenzoate
CID 46856650
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3,4-dimethoxybenzoate
CID 40747862
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate
CID 46646300
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-fluoro-4-methoxybenzoate
CID 8509452
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2,5-dimethylbenzoate
CID 29350373
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methoxybenzoate
CID 9011220
[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl pyridine-2-carboxylate
CID 51047444
[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methoxy-2-methylbenzoate
CID 51047397

Frequently Asked Questions

What is the IUPAC name of [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1,3-benzodioxole-5-carboxylate?
The IUPAC name of [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1,3-benzodioxole-5-carboxylate (CID 40747174) is [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1,3-benzodioxole-5-carboxylate is COc1ccc(-c2noc(COC(=O)c3ccc4c(c3)OCO4)n2)cc1.
What is the InChIKey of [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1,3-benzodioxole-5-carboxylate?
The InChIKey is MLTVJPUPYXCNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O6/c1-22-13-5-2-11(3-6-13)17-19-16(26-20-17)9-23-18(21)12-4-7-14-15(8-12)25-10-24-14/h2-8H,9-10H2,1H3.
What are the key properties of [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1,3-benzodioxole-5-carboxylate?
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1,3-benzodioxole-5-carboxylate has a molecular weight of 354.32 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 40747174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).