4-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-2-methoxyphenol

C13H14F2N2O4 — CID 136842510

IUPAC4-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-2-methoxyphenol
SMILESCOc1cc(-c2nc(CCOCC(F)F)no2)ccc1O
InChIInChI=1S/C13H14F2N2O4/c1-19-10-6-8(2-3-9(10)18)13-16-12(17-21-13)4-5-20-7-11(14)15/h2-3,6,11,18H,4-5,7H2,1H3
InChIKeyBWKOLOWZBDYKBU-UHFFFAOYSA-N
MW300.26 g/mol
LogP2.28
Rot. Bonds7

About 4-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-2-methoxyphenol

4-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-2-methoxyphenol (PubChem CID 136842510) has the molecular formula C13H14F2N2O4 and a molecular weight of 300.26 g/mol. Its IUPAC name is 4-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-2-methoxyphenol.

Molecular Properties

Compound Name4-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-2-methoxyphenol
PubChem CID136842510
Molecular FormulaC13H14F2N2O4
Molecular Weight300.26 g/mol
Exact Mass300.09
IUPAC Name4-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-2-methoxyphenol
SMILESCOc1cc(-c2nc(CCOCC(F)F)no2)ccc1O
InChIInChI=1S/C13H14F2N2O4/c1-19-10-6-8(2-3-9(10)18)13-16-12(17-21-13)4-5-20-7-11(14)15/h2-3,6,11,18H,4-5,7H2,1H3
InChIKeyBWKOLOWZBDYKBU-UHFFFAOYSA-N
XLogP2.28
TPSA77.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.26
LogP ≤ 52.28
H-Bond Donors ≤ 51
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-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-2-methoxyphenol
CID 136745795
4-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]benzoic acid
CID 103146492
4-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pyridin-3-ol
CID 136842517
2-chloro-4-[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]phenol
CID 136780931
2-methoxy-5-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]phenol
CID 79732855
5-(3,4-dimethoxyphenyl)-3-propyl-1,2,4-oxadiazole
CID 768428
2-[5-(3-methoxy-4-methylphenyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 61336066
2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]benzoic acid
CID 103146507
[6-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-3-pyridinyl]methanamine
CID 103146171
4-[3-(3-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methoxyphenol
CID 136889520
2-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine
CID 62342099
3-chloro-2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]aniline
CID 103146345

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-2-methoxyphenol?
The IUPAC name of 4-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-2-methoxyphenol (CID 136842510) is 4-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-2-methoxyphenol.
What is the SMILES notation for 4-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-2-methoxyphenol?
The canonical SMILES for 4-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-2-methoxyphenol is COc1cc(-c2nc(CCOCC(F)F)no2)ccc1O.
What is the InChIKey of 4-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-2-methoxyphenol?
The InChIKey is BWKOLOWZBDYKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2O4/c1-19-10-6-8(2-3-9(10)18)13-16-12(17-21-13)4-5-20-7-11(14)15/h2-3,6,11,18H,4-5,7H2,1H3.
What are the key properties of 4-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-2-methoxyphenol?
4-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-2-methoxyphenol has a molecular weight of 300.26 g/mol, XLogP of 2.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-2-methoxyphenol is sourced from PubChem (CID 136842510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).