tert-butyl 2-[[3-[difluoro-(4-propylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate

C20H24F2N2O3 — CID 156799940

IUPACtert-butyl 2-[[3-[difluoro-(4-propylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate
SMILESC=C(Cc1nc(C(F)(F)c2ccc(CCC)cc2)no1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H24F2N2O3/c1-6-7-14-8-10-15(11-9-14)20(21,22)18-23-16(27-24-18)12-13(2)17(25)26-19(3,4)5/h8-11H,2,6-7,12H2,1,3-5H3
InChIKeyMYCGSBMPKCNQJD-UHFFFAOYSA-N
MW378.42 g/mol
LogP4.60
Rot. Bonds7

About tert-butyl 2-[[3-[difluoro-(4-propylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate

tert-butyl 2-[[3-[difluoro-(4-propylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate (PubChem CID 156799940) has the molecular formula C20H24F2N2O3 and a molecular weight of 378.42 g/mol. Its IUPAC name is tert-butyl 2-[[3-[difluoro-(4-propylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl 2-[[3-[difluoro-(4-propylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate
PubChem CID156799940
Molecular FormulaC20H24F2N2O3
Molecular Weight378.42 g/mol
Exact Mass378.18
IUPAC Nametert-butyl 2-[[3-[difluoro-(4-propylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate
SMILESC=C(Cc1nc(C(F)(F)c2ccc(CCC)cc2)no1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H24F2N2O3/c1-6-7-14-8-10-15(11-9-14)20(21,22)18-23-16(27-24-18)12-13(2)17(25)26-19(3,4)5/h8-11H,2,6-7,12H2,1,3-5H3
InChIKeyMYCGSBMPKCNQJD-UHFFFAOYSA-N
XLogP4.60
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[[3-[difluoro-(4-propylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate with MolForge

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Related Compounds

tert-butyl 2-[(3-nonyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enoate
CID 156537752
tert-butyl 2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate;ethane
CID 156800058
tert-butyl 2-[(3-oct-3-ynyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enoate
CID 156800055
(3S)-3-[2-[[3-[(4-butylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoyloxy]-4,4,4-trifluorobutanoic acid
CID 162723648
tert-butyl 2-[[4-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,3-oxazol-2-yl]methyl]prop-2-enoate;ethane
CID 156800121
tert-butyl 2-(thiophen-2-ylmethyl)prop-2-enoate
CID 16679898
3-methyl-3-(4-propylphenyl)butan-2-one
CID 82282891
tert-butyl carbamate;4-propylaniline
CID 174513475
3-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one
CID 116780226
1-[difluoro-(4-pentylphenyl)methyl]-4-propylbenzene
CID 20705616
2-fluoro-2-(4-propylphenyl)propanal
CID 105448168
3,3-difluoro-3-(4-propylphenyl)propanoic acid
CID 116838337

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[3-[difluoro-(4-propylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate?
The IUPAC name of tert-butyl 2-[[3-[difluoro-(4-propylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate (CID 156799940) is tert-butyl 2-[[3-[difluoro-(4-propylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate.
What is the SMILES notation for tert-butyl 2-[[3-[difluoro-(4-propylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate?
The canonical SMILES for tert-butyl 2-[[3-[difluoro-(4-propylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate is C=C(Cc1nc(C(F)(F)c2ccc(CCC)cc2)no1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[3-[difluoro-(4-propylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate?
The InChIKey is MYCGSBMPKCNQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N2O3/c1-6-7-14-8-10-15(11-9-14)20(21,22)18-23-16(27-24-18)12-13(2)17(25)26-19(3,4)5/h8-11H,2,6-7,12H2,1,3-5H3.
What are the key properties of tert-butyl 2-[[3-[difluoro-(4-propylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate?
tert-butyl 2-[[3-[difluoro-(4-propylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate has a molecular weight of 378.42 g/mol, XLogP of 4.60, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[3-[difluoro-(4-propylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate is sourced from PubChem (CID 156799940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).