2-methyl-1-[2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]phenyl]prop-2-en-1-one

C21H17F3N2O3 — CID 45484220

IUPAC2-methyl-1-[2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]phenyl]prop-2-en-1-one
SMILESC=C(C)C(=O)c1ccc(OCc2nc(-c3ccc(C(F)(F)F)cc3)no2)cc1C
InChIInChI=1S/C21H17F3N2O3/c1-12(2)19(27)17-9-8-16(10-13(17)3)28-11-18-25-20(26-29-18)14-4-6-15(7-5-14)21(22,23)24/h4-10H,1,11H2,2-3H3
InChIKeyPJENKJDEXXGSMA-UHFFFAOYSA-N
MW402.37 g/mol
LogP5.40
Rot. Bonds6

About 2-methyl-1-[2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]phenyl]prop-2-en-1-one

2-methyl-1-[2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]phenyl]prop-2-en-1-one (PubChem CID 45484220) has the molecular formula C21H17F3N2O3 and a molecular weight of 402.37 g/mol. Its IUPAC name is 2-methyl-1-[2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name2-methyl-1-[2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]phenyl]prop-2-en-1-one
PubChem CID45484220
Molecular FormulaC21H17F3N2O3
Molecular Weight402.37 g/mol
Exact Mass402.12
IUPAC Name2-methyl-1-[2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]phenyl]prop-2-en-1-one
SMILESC=C(C)C(=O)c1ccc(OCc2nc(-c3ccc(C(F)(F)F)cc3)no2)cc1C
InChIInChI=1S/C21H17F3N2O3/c1-12(2)19(27)17-9-8-16(10-13(17)3)28-11-18-25-20(26-29-18)14-4-6-15(7-5-14)21(22,23)24/h4-10H,1,11H2,2-3H3
InChIKeyPJENKJDEXXGSMA-UHFFFAOYSA-N
XLogP5.40
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.37
LogP ≤ 55.40
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
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
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
3-(4-((5-(4-Fluorophenyl)-1,2,4-oxadiazol-3-yl)methoxy)phenyl)-2-isopropoxypropanoic acid
CID 11704026
5-[3-Chloro-4-(2-methylene-1-oxopropyl)phenoxymethyl]-3-phenyl-1,2,4-oxadiazole
CID 25019871
2-Isopropoxy-3-(4-(2-(5-(2-(trifluoromethyl)phenyl)-1,2,4-oxadiazol-3-yl)ethoxy)phenyl)propanoic acid
CID 44316114
2-Isopropoxy-3-(4-((5-phenyl-1,2,4-oxadiazol-3-yl)methoxy)phenyl)propanoic acid
CID 44316347

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]phenyl]prop-2-en-1-one?
The IUPAC name of 2-methyl-1-[2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]phenyl]prop-2-en-1-one (CID 45484220) is 2-methyl-1-[2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]phenyl]prop-2-en-1-one.
What is the SMILES notation for 2-methyl-1-[2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]phenyl]prop-2-en-1-one?
The canonical SMILES for 2-methyl-1-[2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]phenyl]prop-2-en-1-one is C=C(C)C(=O)c1ccc(OCc2nc(-c3ccc(C(F)(F)F)cc3)no2)cc1C.
What is the InChIKey of 2-methyl-1-[2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]phenyl]prop-2-en-1-one?
The InChIKey is PJENKJDEXXGSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O3/c1-12(2)19(27)17-9-8-16(10-13(17)3)28-11-18-25-20(26-29-18)14-4-6-15(7-5-14)21(22,23)24/h4-10H,1,11H2,2-3H3.
What are the key properties of 2-methyl-1-[2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]phenyl]prop-2-en-1-one?
2-methyl-1-[2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]phenyl]prop-2-en-1-one has a molecular weight of 402.37 g/mol, XLogP of 5.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]phenyl]prop-2-en-1-one is sourced from PubChem (CID 45484220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).