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

C17H10ClFN2O5 — CID 46856643

IUPAC[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl 2-chloro-4-fluorobenzoate
SMILESO=C(OCc1nc(-c2ccc3c(c2)OCO3)no1)c1ccc(F)cc1Cl
InChIInChI=1S/C17H10ClFN2O5/c18-12-6-10(19)2-3-11(12)17(22)23-7-15-20-16(21-26-15)9-1-4-13-14(5-9)25-8-24-13/h1-6H,7-8H2
InChIKeyNLOAGMJWGLNYNM-UHFFFAOYSA-N
MW376.73 g/mol
LogP3.61
Rot. Bonds4

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

[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl 2-chloro-4-fluorobenzoate (PubChem CID 46856643) has the molecular formula C17H10ClFN2O5 and a molecular weight of 376.73 g/mol. Its IUPAC name is [3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl 2-chloro-4-fluorobenzoate.

Molecular Properties

Compound Name[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl 2-chloro-4-fluorobenzoate
PubChem CID46856643
Molecular FormulaC17H10ClFN2O5
Molecular Weight376.73 g/mol
Exact Mass376.03
IUPAC Name[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl 2-chloro-4-fluorobenzoate
SMILESO=C(OCc1nc(-c2ccc3c(c2)OCO3)no1)c1ccc(F)cc1Cl
InChIInChI=1S/C17H10ClFN2O5/c18-12-6-10(19)2-3-11(12)17(22)23-7-15-20-16(21-26-15)9-1-4-13-14(5-9)25-8-24-13/h1-6H,7-8H2
InChIKeyNLOAGMJWGLNYNM-UHFFFAOYSA-N
XLogP3.61
TPSA83.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.73
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl 2-chloro-4-fluorobenzoate with MolForge

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Related Compounds

[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-chloro-4-fluorobenzoate
CID 8520210
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-chloro-4-fluorobenzoate
CID 8764401
[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl 3-chlorobenzoate
CID 46856650
[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl pyridine-2-carboxylate
CID 51047444
[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2,5-difluorobenzoate
CID 46856583
[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 6-methoxypyridine-3-carboxylate
CID 51047439
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-chloro-4,5-difluorobenzoate
CID 16528234
[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-amino-5-chlorobenzoate
CID 16600204
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1,3-benzodioxole-5-carboxylate
CID 40747174
[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-bromo-4-fluorobenzoate
CID 8837591
[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-chloro-2-fluorobenzoate
CID 8664385

Frequently Asked Questions

What is the IUPAC name of [3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl 2-chloro-4-fluorobenzoate?
The IUPAC name of [3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl 2-chloro-4-fluorobenzoate (CID 46856643) is [3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl 2-chloro-4-fluorobenzoate.
What is the SMILES notation for [3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl 2-chloro-4-fluorobenzoate?
The canonical SMILES for [3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl 2-chloro-4-fluorobenzoate is O=C(OCc1nc(-c2ccc3c(c2)OCO3)no1)c1ccc(F)cc1Cl.
What is the InChIKey of [3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl 2-chloro-4-fluorobenzoate?
The InChIKey is NLOAGMJWGLNYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClFN2O5/c18-12-6-10(19)2-3-11(12)17(22)23-7-15-20-16(21-26-15)9-1-4-13-14(5-9)25-8-24-13/h1-6H,7-8H2.
What are the key properties of [3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl 2-chloro-4-fluorobenzoate?
[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl 2-chloro-4-fluorobenzoate has a molecular weight of 376.73 g/mol, XLogP of 3.61, 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 2-chloro-4-fluorobenzoate is sourced from PubChem (CID 46856643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).