[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 4-iodobenzoate

C14H15IN2O3 — CID 55522592

IUPAC[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 4-iodobenzoate
SMILESCC(C)Cc1noc(COC(=O)c2ccc(I)cc2)n1
InChIInChI=1S/C14H15IN2O3/c1-9(2)7-12-16-13(20-17-12)8-19-14(18)10-3-5-11(15)6-4-10/h3-6,9H,7-8H2,1-2H3
InChIKeyYQPZHNHBQGLYBN-UHFFFAOYSA-N
MW386.19 g/mol
LogP3.23
Rot. Bonds5

About [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 4-iodobenzoate

[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 4-iodobenzoate (PubChem CID 55522592) has the molecular formula C14H15IN2O3 and a molecular weight of 386.19 g/mol. Its IUPAC name is [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 4-iodobenzoate.

Molecular Properties

Compound Name[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 4-iodobenzoate
PubChem CID55522592
Molecular FormulaC14H15IN2O3
Molecular Weight386.19 g/mol
Exact Mass386.01
IUPAC Name[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 4-iodobenzoate
SMILESCC(C)Cc1noc(COC(=O)c2ccc(I)cc2)n1
InChIInChI=1S/C14H15IN2O3/c1-9(2)7-12-16-13(20-17-12)8-19-14(18)10-3-5-11(15)6-4-10/h3-6,9H,7-8H2,1-2H3
InChIKeyYQPZHNHBQGLYBN-UHFFFAOYSA-N
XLogP3.23
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.19
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 24631222
[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2,5-dimethylbenzoate
CID 55521981
[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-benzamidobenzoate
CID 30393854
[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 4-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate
CID 36834987
[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 3,4-dimethyl-5-sulfamoylbenzoate
CID 55533746
1-[4-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methoxy]phenyl]ethanone
CID 47019668
[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 5-sulfamoylfuran-2-carboxylate
CID 55643888
[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 3-(ethylsulfamoyl)benzoate
CID 30599756
[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-(phenoxymethyl)benzoate
CID 55522496
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-iodobenzoate
CID 26735067
[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 5-chloro-2-nitrobenzoate
CID 24631218
[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 55521984

Frequently Asked Questions

What is the IUPAC name of [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 4-iodobenzoate?
The IUPAC name of [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 4-iodobenzoate (CID 55522592) is [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 4-iodobenzoate.
What is the SMILES notation for [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 4-iodobenzoate?
The canonical SMILES for [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 4-iodobenzoate is CC(C)Cc1noc(COC(=O)c2ccc(I)cc2)n1.
What is the InChIKey of [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 4-iodobenzoate?
The InChIKey is YQPZHNHBQGLYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15IN2O3/c1-9(2)7-12-16-13(20-17-12)8-19-14(18)10-3-5-11(15)6-4-10/h3-6,9H,7-8H2,1-2H3.
What are the key properties of [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 4-iodobenzoate?
[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 4-iodobenzoate has a molecular weight of 386.19 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 4-iodobenzoate is sourced from PubChem (CID 55522592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).