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

C14H18N2O4 — CID 136904536

IUPAC4-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
SMILESCCOC(C)(CC)c1noc(-c2ccc(O)c(O)c2)n1
InChIInChI=1S/C14H18N2O4/c1-4-14(3,19-5-2)13-15-12(20-16-13)9-6-7-10(17)11(18)8-9/h6-8,17-18H,4-5H2,1-3H3
InChIKeyQXEYSMXMQHGSDR-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.81
Rot. Bonds5

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

4-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol (PubChem CID 136904536) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 4-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
PubChem CID136904536
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name4-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
SMILESCCOC(C)(CC)c1noc(-c2ccc(O)c(O)c2)n1
InChIInChI=1S/C14H18N2O4/c1-4-14(3,19-5-2)13-15-12(20-16-13)9-6-7-10(17)11(18)8-9/h6-8,17-18H,4-5H2,1-3H3
InChIKeyQXEYSMXMQHGSDR-UHFFFAOYSA-N
XLogP2.81
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylphenol
CID 136751308
2-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]-4-iodophenol
CID 136886118
4-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylphenol
CID 136751304
2-amino-4-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 136872362
5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-2-methoxyphenol
CID 79732954
4-(3-ethyl-1,2,4-oxadiazol-5-yl)benzene-1,2-diol
CID 136904389
2-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]benzoic acid
CID 116743995
2-bromo-4-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 116704510
4-chloro-3-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 116740617
4-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]benzoic acid
CID 116705027
4-[3-(2-methoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylaniline
CID 116740285
2-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]-4-methylphenol
CID 136965333

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol?
The IUPAC name of 4-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol (CID 136904536) is 4-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol.
What is the SMILES notation for 4-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol?
The canonical SMILES for 4-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol is CCOC(C)(CC)c1noc(-c2ccc(O)c(O)c2)n1.
What is the InChIKey of 4-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol?
The InChIKey is QXEYSMXMQHGSDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-4-14(3,19-5-2)13-15-12(20-16-13)9-6-7-10(17)11(18)8-9/h6-8,17-18H,4-5H2,1-3H3.
What are the key properties of 4-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol?
4-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol has a molecular weight of 278.31 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol is sourced from PubChem (CID 136904536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).