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

C12H14N2O4 — CID 136904336

IUPAC4-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
SMILESCCOCCc1noc(-c2ccc(O)cc2O)n1
InChIInChI=1S/C12H14N2O4/c1-2-17-6-5-11-13-12(18-14-11)9-4-3-8(15)7-10(9)16/h3-4,7,15-16H,2,5-6H2,1H3
InChIKeyVBMNZMDDKNNXGT-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.73
Rot. Bonds5

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

4-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol (PubChem CID 136904336) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is 4-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
PubChem CID136904336
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name4-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
SMILESCCOCCc1noc(-c2ccc(O)cc2O)n1
InChIInChI=1S/C12H14N2O4/c1-2-17-6-5-11-13-12(18-14-11)9-4-3-8(15)7-10(9)16/h3-4,7,15-16H,2,5-6H2,1H3
InChIKeyVBMNZMDDKNNXGT-UHFFFAOYSA-N
XLogP1.73
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-3-methylphenol
CID 136751338
4-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
CID 136904172
4-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline
CID 107795654
5-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]pyridin-3-ol
CID 106815773
4-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-2-methoxyphenol
CID 136745795
4-[3-[(4-hydroxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
CID 136903992
3-methyl-4-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136927411
4-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
CID 136904121
5-fluoro-2-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136701059
2-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-4,5-difluoroaniline
CID 106814697
3-[3-(ethoxymethyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
CID 136983498
4-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
CID 136904268

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol?
The IUPAC name of 4-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol (CID 136904336) is 4-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol.
What is the SMILES notation for 4-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol?
The canonical SMILES for 4-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol is CCOCCc1noc(-c2ccc(O)cc2O)n1.
What is the InChIKey of 4-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol?
The InChIKey is VBMNZMDDKNNXGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-2-17-6-5-11-13-12(18-14-11)9-4-3-8(15)7-10(9)16/h3-4,7,15-16H,2,5-6H2,1H3.
What are the key properties of 4-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol?
4-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol has a molecular weight of 250.25 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol is sourced from PubChem (CID 136904336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).