[5-(hydroxymethyl)-2-[3-(2-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl] acetate

C17H14N2O5 — CID 164843748

IUPAC[5-(hydroxymethyl)-2-[3-(2-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl] acetate
SMILESCC(=O)Oc1cc(CO)ccc1-c1nc(-c2ccccc2O)no1
InChIInChI=1S/C17H14N2O5/c1-10(21)23-15-8-11(9-20)6-7-13(15)17-18-16(19-24-17)12-4-2-3-5-14(12)22/h2-8,20,22H,9H2,1H3
InChIKeyMSWKRBXUPRDSOI-UHFFFAOYSA-N
MW326.31 g/mol
LogP2.53
Rot. Bonds4

About [5-(hydroxymethyl)-2-[3-(2-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl] acetate

[5-(hydroxymethyl)-2-[3-(2-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl] acetate (PubChem CID 164843748) has the molecular formula C17H14N2O5 and a molecular weight of 326.31 g/mol. Its IUPAC name is [5-(hydroxymethyl)-2-[3-(2-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl] acetate.

Molecular Properties

Compound Name[5-(hydroxymethyl)-2-[3-(2-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl] acetate
PubChem CID164843748
Molecular FormulaC17H14N2O5
Molecular Weight326.31 g/mol
Exact Mass326.09
IUPAC Name[5-(hydroxymethyl)-2-[3-(2-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl] acetate
SMILESCC(=O)Oc1cc(CO)ccc1-c1nc(-c2ccccc2O)no1
InChIInChI=1S/C17H14N2O5/c1-10(21)23-15-8-11(9-20)6-7-13(15)17-18-16(19-24-17)12-4-2-3-5-14(12)22/h2-8,20,22H,9H2,1H3
InChIKeyMSWKRBXUPRDSOI-UHFFFAOYSA-N
XLogP2.53
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[3-(2-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl] acetate
CID 164843766
2-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]phenol
CID 137002934
acetic acid;[5-(hydroxymethyl)-2-methoxyphenyl] acetate
CID 71380784
1-[5-(2-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]ethanone
CID 137002833
[4-[2-[5-(2-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]ethenyl]phenyl] acetate
CID 2974413
2-[2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]acetic acid
CID 23008204
[2-[5-(2-acetyloxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl] acetate;3-bromo-2-[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]-6-methoxyphenol;2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]phenol;2-[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]-6-methoxy-3-phenylphenol;2-[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]-6-methoxy-3-thiophen-3-ylphenol;2-[5-(2-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]phenol;2-[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]phenol;2-[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]-4-phenylphenol
CID 167653769
2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]benzoic acid
CID 23008025
[2-acetyloxy-4-(2-hydroxyethyl)phenyl] acetate
CID 11694368
3-[5-(2-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methylaniline
CID 19330739
N-(3,5-dimethylphenyl)-2-[2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]acetamide
CID 50746040
[3-(hydroxymethyl)phenyl]methyl 2-acetyloxybenzoate
CID 57485100

Frequently Asked Questions

What is the IUPAC name of [5-(hydroxymethyl)-2-[3-(2-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl] acetate?
The IUPAC name of [5-(hydroxymethyl)-2-[3-(2-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl] acetate (CID 164843748) is [5-(hydroxymethyl)-2-[3-(2-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl] acetate.
What is the SMILES notation for [5-(hydroxymethyl)-2-[3-(2-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl] acetate?
The canonical SMILES for [5-(hydroxymethyl)-2-[3-(2-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl] acetate is CC(=O)Oc1cc(CO)ccc1-c1nc(-c2ccccc2O)no1.
What is the InChIKey of [5-(hydroxymethyl)-2-[3-(2-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl] acetate?
The InChIKey is MSWKRBXUPRDSOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O5/c1-10(21)23-15-8-11(9-20)6-7-13(15)17-18-16(19-24-17)12-4-2-3-5-14(12)22/h2-8,20,22H,9H2,1H3.
What are the key properties of [5-(hydroxymethyl)-2-[3-(2-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl] acetate?
[5-(hydroxymethyl)-2-[3-(2-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl] acetate has a molecular weight of 326.31 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(hydroxymethyl)-2-[3-(2-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl] acetate is sourced from PubChem (CID 164843748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).