4-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol

C14H16N2O5 — CID 136904541

IUPAC4-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
SMILESCOC1(c2noc(-c3ccc(O)c(O)c3)n2)CCOCC1
InChIInChI=1S/C14H16N2O5/c1-19-14(4-6-20-7-5-14)13-15-12(21-16-13)9-2-3-10(17)11(18)8-9/h2-3,8,17-18H,4-7H2,1H3
InChIKeyCETYZMGCBWSQIH-UHFFFAOYSA-N
MW292.29 g/mol
LogP1.80
Rot. Bonds3

About 4-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol

4-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol (PubChem CID 136904541) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is 4-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
PubChem CID136904541
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Name4-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
SMILESCOC1(c2noc(-c3ccc(O)c(O)c3)n2)CCOCC1
InChIInChI=1S/C14H16N2O5/c1-19-14(4-6-20-7-5-14)13-15-12(21-16-13)9-2-3-10(17)11(18)8-9/h2-3,8,17-18H,4-7H2,1H3
InChIKeyCETYZMGCBWSQIH-UHFFFAOYSA-N
XLogP1.80
TPSA97.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-[3-(1-methoxycyclopentyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
CID 136904519
4-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
CID 136904298
4-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 116742192
5-[3-(1-methoxycyclopentyl)-1,2,4-oxadiazol-5-yl]-2-methylphenol
CID 104612057
2-chloro-5-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 116741984
2-chloro-4-[3-(1-methoxycyclohexyl)-1,2,4-oxadiazol-5-yl]phenol
CID 137017762
[4-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]phenyl]methanamine
CID 116742170
3-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]quinolin-7-ol
CID 146142994
3-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]-2-methylquinolin-6-ol
CID 136575370
2-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 116742047
2-bromo-5-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]aniline
CID 107813828
4-[3-(1-methoxycyclopentyl)-1,2,4-oxadiazol-5-yl]aniline
CID 104609706

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol?
The IUPAC name of 4-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol (CID 136904541) is 4-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol.
What is the SMILES notation for 4-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol?
The canonical SMILES for 4-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol is COC1(c2noc(-c3ccc(O)c(O)c3)n2)CCOCC1.
What is the InChIKey of 4-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol?
The InChIKey is CETYZMGCBWSQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5/c1-19-14(4-6-20-7-5-14)13-15-12(21-16-13)9-2-3-10(17)11(18)8-9/h2-3,8,17-18H,4-7H2,1H3.
What are the key properties of 4-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol?
4-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol has a molecular weight of 292.29 g/mol, XLogP of 1.80, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol is sourced from PubChem (CID 136904541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).