[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl 3-chlorobenzoate

C17H11ClN2O5 — CID 46856650

IUPAC[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl 3-chlorobenzoate
SMILESO=C(OCc1nc(-c2ccc3c(c2)OCO3)no1)c1cccc(Cl)c1
InChIInChI=1S/C17H11ClN2O5/c18-12-3-1-2-11(6-12)17(21)22-8-15-19-16(20-25-15)10-4-5-13-14(7-10)24-9-23-13/h1-7H,8-9H2
InChIKeyVRZDPRKCHKTEDQ-UHFFFAOYSA-N
MW358.74 g/mol
LogP3.48
Rot. Bonds4

About [3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl 3-chlorobenzoate

[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl 3-chlorobenzoate (PubChem CID 46856650) has the molecular formula C17H11ClN2O5 and a molecular weight of 358.74 g/mol. Its IUPAC name is [3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl 3-chlorobenzoate.

Molecular Properties

Compound Name[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl 3-chlorobenzoate
PubChem CID46856650
Molecular FormulaC17H11ClN2O5
Molecular Weight358.74 g/mol
Exact Mass358.04
IUPAC Name[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl 3-chlorobenzoate
SMILESO=C(OCc1nc(-c2ccc3c(c2)OCO3)no1)c1cccc(Cl)c1
InChIInChI=1S/C17H11ClN2O5/c18-12-3-1-2-11(6-12)17(21)22-8-15-19-16(20-25-15)10-4-5-13-14(7-10)24-9-23-13/h1-7H,8-9H2
InChIKeyVRZDPRKCHKTEDQ-UHFFFAOYSA-N
XLogP3.48
TPSA83.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.74
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl 3-(dimethylamino)benzoate
CID 46856657
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-chlorobenzoate
CID 9014275
[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl pyridine-2-carboxylate
CID 51047444
[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl 2-chloro-4-fluorobenzoate
CID 46856643
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1,3-benzodioxole-5-carboxylate
CID 40747174
[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-hydroxybenzoate
CID 9412685
[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl 6-methoxypyridine-3-carboxylate
CID 51047439
[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methylsulfanylbenzoate
CID 8913504
[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-chloro-2-fluorobenzoate
CID 8664385
[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-methyl-4-nitrobenzoate
CID 9417957
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3,4-dichlorobenzoate
CID 7864870
[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-pyrazol-1-ylbenzoate
CID 8601611

Frequently Asked Questions

What is the IUPAC name of [3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl 3-chlorobenzoate?
The IUPAC name of [3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl 3-chlorobenzoate (CID 46856650) is [3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl 3-chlorobenzoate.
What is the SMILES notation for [3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl 3-chlorobenzoate?
The canonical SMILES for [3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl 3-chlorobenzoate is O=C(OCc1nc(-c2ccc3c(c2)OCO3)no1)c1cccc(Cl)c1.
What is the InChIKey of [3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl 3-chlorobenzoate?
The InChIKey is VRZDPRKCHKTEDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN2O5/c18-12-3-1-2-11(6-12)17(21)22-8-15-19-16(20-25-15)10-4-5-13-14(7-10)24-9-23-13/h1-7H,8-9H2.
What are the key properties of [3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl 3-chlorobenzoate?
[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl 3-chlorobenzoate has a molecular weight of 358.74 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl 3-chlorobenzoate is sourced from PubChem (CID 46856650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).