1-[4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methoxy]-2-methylphenyl]-2-methylprop-2-en-1-one

C20H17FN2O3 — CID 45484207

IUPAC1-[4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methoxy]-2-methylphenyl]-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)c1ccc(OCc2nc(-c3ccc(F)cc3)no2)cc1C
InChIInChI=1S/C20H17FN2O3/c1-12(2)19(24)17-9-8-16(10-13(17)3)25-11-18-22-20(23-26-18)14-4-6-15(21)7-5-14/h4-10H,1,11H2,2-3H3
InChIKeyJINDRVQGCAJMPQ-UHFFFAOYSA-N
MW352.37 g/mol
LogP4.52
Rot. Bonds6

About 1-[4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methoxy]-2-methylphenyl]-2-methylprop-2-en-1-one

1-[4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methoxy]-2-methylphenyl]-2-methylprop-2-en-1-one (PubChem CID 45484207) has the molecular formula C20H17FN2O3 and a molecular weight of 352.37 g/mol. Its IUPAC name is 1-[4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methoxy]-2-methylphenyl]-2-methylprop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methoxy]-2-methylphenyl]-2-methylprop-2-en-1-one
PubChem CID45484207
Molecular FormulaC20H17FN2O3
Molecular Weight352.37 g/mol
Exact Mass352.12
IUPAC Name1-[4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methoxy]-2-methylphenyl]-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)c1ccc(OCc2nc(-c3ccc(F)cc3)no2)cc1C
InChIInChI=1S/C20H17FN2O3/c1-12(2)19(24)17-9-8-16(10-13(17)3)25-11-18-22-20(23-26-18)14-4-6-15(21)7-5-14/h4-10H,1,11H2,2-3H3
InChIKeyJINDRVQGCAJMPQ-UHFFFAOYSA-N
XLogP4.52
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Firuglipel
CID 56959560
5-(3,4-Diethoxyphenyl)-3-phenyl-1,2,4-oxadiazole
CID 3156036
5-(4-Methoxyphenyl)-3-(2-methylphenyl)-1,2,4-oxadiazole
CID 5152913
3-(4-((5-(3,5-Difluorophenyl)-1,2,4-oxadiazol-3-yl)methoxy)phenyl)-2-isopropoxypropanoic acid
CID 44316568
4-[4,4-Dimethyl-2-oxo-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile
CID 56666855
3-(4-Methoxybenzyl)-5-(4-methylphenyl)-1,2,4-oxadiazole
CID 817371
5-(2-Fluorophenyl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 925735
5-(2-Biphenylyl)-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 1307393
3-(3,4-Dimethoxybenzyl)-5-phenyl-1,2,4-oxadiazole
CID 1367566
3-(4-((5-(3,5-Bis(trifluoromethyl)phenyl)-1,2,4-oxadiazol-3-yl)methoxy)phenyl)-2-isopropoxypropanoic acid
CID 10098103
2-Isopropoxy-3-(4-((5-(4-isopropylphenyl)-1,2,4-oxadiazol-3-yl)methoxy)phenyl)propanoic acid
CID 10387634
3-(4-((5-(4-Tert-butylphenyl)-1,2,4-oxadiazol-3-yl)methoxy)phenyl)-2-isopropoxypropanoic acid
CID 10410878

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methoxy]-2-methylphenyl]-2-methylprop-2-en-1-one?
The IUPAC name of 1-[4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methoxy]-2-methylphenyl]-2-methylprop-2-en-1-one (CID 45484207) is 1-[4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methoxy]-2-methylphenyl]-2-methylprop-2-en-1-one.
What is the SMILES notation for 1-[4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methoxy]-2-methylphenyl]-2-methylprop-2-en-1-one?
The canonical SMILES for 1-[4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methoxy]-2-methylphenyl]-2-methylprop-2-en-1-one is C=C(C)C(=O)c1ccc(OCc2nc(-c3ccc(F)cc3)no2)cc1C.
What is the InChIKey of 1-[4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methoxy]-2-methylphenyl]-2-methylprop-2-en-1-one?
The InChIKey is JINDRVQGCAJMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O3/c1-12(2)19(24)17-9-8-16(10-13(17)3)25-11-18-22-20(23-26-18)14-4-6-15(21)7-5-14/h4-10H,1,11H2,2-3H3.
What are the key properties of 1-[4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methoxy]-2-methylphenyl]-2-methylprop-2-en-1-one?
1-[4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methoxy]-2-methylphenyl]-2-methylprop-2-en-1-one has a molecular weight of 352.37 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methoxy]-2-methylphenyl]-2-methylprop-2-en-1-one is sourced from PubChem (CID 45484207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).