2-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-4-iodophenol

C14H17IN2O3 — CID 136886108

IUPAC2-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-4-iodophenol
SMILESCCCC(OCC)c1noc(-c2cc(I)ccc2O)n1
InChIInChI=1S/C14H17IN2O3/c1-3-5-12(19-4-2)13-16-14(20-17-13)10-8-9(15)6-7-11(10)18/h6-8,12,18H,3-5H2,1-2H3
InChIKeyFOOJKVCDWNIYAY-UHFFFAOYSA-N
MW388.21 g/mol
LogP3.92
Rot. Bonds6

About 2-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-4-iodophenol

2-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-4-iodophenol (PubChem CID 136886108) has the molecular formula C14H17IN2O3 and a molecular weight of 388.21 g/mol. Its IUPAC name is 2-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-4-iodophenol.

Molecular Properties

Compound Name2-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-4-iodophenol
PubChem CID136886108
Molecular FormulaC14H17IN2O3
Molecular Weight388.21 g/mol
Exact Mass388.03
IUPAC Name2-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-4-iodophenol
SMILESCCCC(OCC)c1noc(-c2cc(I)ccc2O)n1
InChIInChI=1S/C14H17IN2O3/c1-3-5-12(19-4-2)13-16-14(20-17-13)10-8-9(15)6-7-11(10)18/h6-8,12,18H,3-5H2,1-2H3
InChIKeyFOOJKVCDWNIYAY-UHFFFAOYSA-N
XLogP3.92
TPSA68.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.21
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
CID 136904268
3-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline
CID 116702314
4-iodo-2-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136886110
5-chloro-2-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136965184
2-bromo-6-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]aniline
CID 116702429
4-iodo-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenol
CID 136885967
2-[3-(1-methoxypropyl)-1,2,4-oxadiazol-5-yl]-4-methylphenol
CID 136983308
2-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]-4-iodophenol
CID 136886118
2-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-4-fluorophenol
CID 136965242
2-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-3-methylaniline
CID 116702182
2-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-4-iodophenol
CID 136886124
[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]methanol
CID 116732822

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-4-iodophenol?
The IUPAC name of 2-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-4-iodophenol (CID 136886108) is 2-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-4-iodophenol.
What is the SMILES notation for 2-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-4-iodophenol?
The canonical SMILES for 2-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-4-iodophenol is CCCC(OCC)c1noc(-c2cc(I)ccc2O)n1.
What is the InChIKey of 2-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-4-iodophenol?
The InChIKey is FOOJKVCDWNIYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17IN2O3/c1-3-5-12(19-4-2)13-16-14(20-17-13)10-8-9(15)6-7-11(10)18/h6-8,12,18H,3-5H2,1-2H3.
What are the key properties of 2-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-4-iodophenol?
2-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-4-iodophenol has a molecular weight of 388.21 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-4-iodophenol is sourced from PubChem (CID 136886108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).