5-(4-butoxyphenyl)-3-iodo-1,2,4-oxadiazole

C12H13IN2O2 — CID 112572237

IUPAC5-(4-butoxyphenyl)-3-iodo-1,2,4-oxadiazole
SMILESCCCCOc1ccc(-c2nc(I)no2)cc1
InChIInChI=1S/C12H13IN2O2/c1-2-3-8-16-10-6-4-9(5-7-10)11-14-12(13)15-17-11/h4-7H,2-3,8H2,1H3
InChIKeyOGEOUVLAWKJGOK-UHFFFAOYSA-N
MW344.15 g/mol
LogP3.52
Rot. Bonds5

About 5-(4-butoxyphenyl)-3-iodo-1,2,4-oxadiazole

5-(4-butoxyphenyl)-3-iodo-1,2,4-oxadiazole (PubChem CID 112572237) has the molecular formula C12H13IN2O2 and a molecular weight of 344.15 g/mol. Its IUPAC name is 5-(4-butoxyphenyl)-3-iodo-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(4-butoxyphenyl)-3-iodo-1,2,4-oxadiazole
PubChem CID112572237
Molecular FormulaC12H13IN2O2
Molecular Weight344.15 g/mol
Exact Mass344.00
IUPAC Name5-(4-butoxyphenyl)-3-iodo-1,2,4-oxadiazole
SMILESCCCCOc1ccc(-c2nc(I)no2)cc1
InChIInChI=1S/C12H13IN2O2/c1-2-3-8-16-10-6-4-9(5-7-10)11-14-12(13)15-17-11/h4-7H,2-3,8H2,1H3
InChIKeyOGEOUVLAWKJGOK-UHFFFAOYSA-N
XLogP3.52
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.15
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-(4-butoxyphenyl)-3-iodo-1,2,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(4-butoxyphenyl)-3-(chloromethyl)-1,2,4-oxadiazole
CID 28941938
1-[5-(4-butoxyphenyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 61326232
5-(4-butoxyphenyl)-1,2,4-oxadiazole-3-carboxylic acid
CID 63448625
5-(4-butoxyphenyl)-3-(4-butylcyclohexyl)-1,2,4-oxadiazole
CID 3095315
3-(4-heptoxyphenyl)-5-(4-heptylphenyl)-1,2,4-oxadiazole
CID 3095312
5-(4-fluorophenyl)-3-(4-propoxyphenyl)-1,2,4-oxadiazole
CID 46044140
3-(4-butoxyphenyl)-5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 2054878
2-(4-butoxyphenyl)-1,3-oxazole
CID 69161830
[4-[5-[4-(4-decoxybenzoyl)oxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl] 4-decoxybenzoate
CID 132607487
[4-[5-[4-(4-nonoxybenzoyl)oxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl] 4-nonoxybenzoate
CID 101493245
2-bromo-5-(4-butoxyphenyl)-1,3,4-oxadiazole
CID 114771327
3-(4-butoxyphenyl)-5-methyl-1,2,4-oxadiazole
CID 168997991

Frequently Asked Questions

What is the IUPAC name of 5-(4-butoxyphenyl)-3-iodo-1,2,4-oxadiazole?
The IUPAC name of 5-(4-butoxyphenyl)-3-iodo-1,2,4-oxadiazole (CID 112572237) is 5-(4-butoxyphenyl)-3-iodo-1,2,4-oxadiazole.
What is the SMILES notation for 5-(4-butoxyphenyl)-3-iodo-1,2,4-oxadiazole?
The canonical SMILES for 5-(4-butoxyphenyl)-3-iodo-1,2,4-oxadiazole is CCCCOc1ccc(-c2nc(I)no2)cc1.
What is the InChIKey of 5-(4-butoxyphenyl)-3-iodo-1,2,4-oxadiazole?
The InChIKey is OGEOUVLAWKJGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13IN2O2/c1-2-3-8-16-10-6-4-9(5-7-10)11-14-12(13)15-17-11/h4-7H,2-3,8H2,1H3.
What are the key properties of 5-(4-butoxyphenyl)-3-iodo-1,2,4-oxadiazole?
5-(4-butoxyphenyl)-3-iodo-1,2,4-oxadiazole has a molecular weight of 344.15 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-butoxyphenyl)-3-iodo-1,2,4-oxadiazole is sourced from PubChem (CID 112572237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).