5-chloro-2-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]phenol

C14H17ClN2O3 — CID 137017728

IUPAC5-chloro-2-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]phenol
SMILESCCC(CC)(OC)c1noc(-c2ccc(Cl)cc2O)n1
InChIInChI=1S/C14H17ClN2O3/c1-4-14(5-2,19-3)13-16-12(20-17-13)10-7-6-9(15)8-11(10)18/h6-8,18H,4-5H2,1-3H3
InChIKeyZNNHFUDIGZFJNY-UHFFFAOYSA-N
MW296.75 g/mol
LogP3.76
Rot. Bonds5

About 5-chloro-2-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]phenol

5-chloro-2-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]phenol (PubChem CID 137017728) has the molecular formula C14H17ClN2O3 and a molecular weight of 296.75 g/mol. Its IUPAC name is 5-chloro-2-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]phenol.

Molecular Properties

Compound Name5-chloro-2-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]phenol
PubChem CID137017728
Molecular FormulaC14H17ClN2O3
Molecular Weight296.75 g/mol
Exact Mass296.09
IUPAC Name5-chloro-2-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]phenol
SMILESCCC(CC)(OC)c1noc(-c2ccc(Cl)cc2O)n1
InChIInChI=1S/C14H17ClN2O3/c1-4-14(5-2,19-3)13-16-12(20-17-13)10-7-6-9(15)8-11(10)18/h6-8,18H,4-5H2,1-3H3
InChIKeyZNNHFUDIGZFJNY-UHFFFAOYSA-N
XLogP3.76
TPSA68.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.75
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 116781614
4-methoxy-2-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 116741295
2-[3-(2-methoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 137017694
3-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]-4,5-dimethylaniline
CID 116741164
5-chloro-2-[3-(1-methoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136965291
5-chloro-2-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136965184
3-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 116741125
5-fluoro-2-[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 136809814
[4-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]methanamine
CID 116741181
4-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 106527456
5-chloro-2-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136857835
5-chloro-2-[3-(1-methoxycyclopentyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136773854

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]phenol?
The IUPAC name of 5-chloro-2-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]phenol (CID 137017728) is 5-chloro-2-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]phenol.
What is the SMILES notation for 5-chloro-2-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]phenol?
The canonical SMILES for 5-chloro-2-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]phenol is CCC(CC)(OC)c1noc(-c2ccc(Cl)cc2O)n1.
What is the InChIKey of 5-chloro-2-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]phenol?
The InChIKey is ZNNHFUDIGZFJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O3/c1-4-14(5-2,19-3)13-16-12(20-17-13)10-7-6-9(15)8-11(10)18/h6-8,18H,4-5H2,1-3H3.
What are the key properties of 5-chloro-2-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]phenol?
5-chloro-2-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]phenol has a molecular weight of 296.75 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]phenol is sourced from PubChem (CID 137017728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).