4-iodo-2-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]phenol

C13H15IN2O3 — CID 136886110

IUPAC4-iodo-2-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]phenol
SMILESCOC(c1noc(-c2cc(I)ccc2O)n1)C(C)C
InChIInChI=1S/C13H15IN2O3/c1-7(2)11(18-3)12-15-13(19-16-12)9-6-8(14)4-5-10(9)17/h4-7,11,17H,1-3H3
InChIKeyMUJPQQWWWSUPJC-UHFFFAOYSA-N
MW374.18 g/mol
LogP3.39
Rot. Bonds4

About 4-iodo-2-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]phenol

4-iodo-2-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]phenol (PubChem CID 136886110) has the molecular formula C13H15IN2O3 and a molecular weight of 374.18 g/mol. Its IUPAC name is 4-iodo-2-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]phenol.

Molecular Properties

Compound Name4-iodo-2-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]phenol
PubChem CID136886110
Molecular FormulaC13H15IN2O3
Molecular Weight374.18 g/mol
Exact Mass374.01
IUPAC Name4-iodo-2-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]phenol
SMILESCOC(c1noc(-c2cc(I)ccc2O)n1)C(C)C
InChIInChI=1S/C13H15IN2O3/c1-7(2)11(18-3)12-15-13(19-16-12)9-6-8(14)4-5-10(9)17/h4-7,11,17H,1-3H3
InChIKeyMUJPQQWWWSUPJC-UHFFFAOYSA-N
XLogP3.39
TPSA68.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.18
LogP ≤ 53.39
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

2-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136965239
2-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-4-iodophenol
CID 136886108
4-iodo-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenol
CID 136885967
2-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-4-fluorophenol
CID 136965242
4-bromo-2-[3-(1-methoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136885803
2-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-4-iodophenol
CID 136886124
4,5-difluoro-2-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 116702940
2-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-N-methylaniline
CID 116702939
2-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-5-fluorophenol
CID 136790025
4-iodo-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136885977
4-iodo-2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)aniline
CID 63111122
2-chloro-6-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 107051211

Frequently Asked Questions

What is the IUPAC name of 4-iodo-2-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]phenol?
The IUPAC name of 4-iodo-2-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]phenol (CID 136886110) is 4-iodo-2-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]phenol.
What is the SMILES notation for 4-iodo-2-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]phenol?
The canonical SMILES for 4-iodo-2-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]phenol is COC(c1noc(-c2cc(I)ccc2O)n1)C(C)C.
What is the InChIKey of 4-iodo-2-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]phenol?
The InChIKey is MUJPQQWWWSUPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15IN2O3/c1-7(2)11(18-3)12-15-13(19-16-12)9-6-8(14)4-5-10(9)17/h4-7,11,17H,1-3H3.
What are the key properties of 4-iodo-2-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]phenol?
4-iodo-2-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]phenol has a molecular weight of 374.18 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-2-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]phenol is sourced from PubChem (CID 136886110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).