tert-butyl N-[2-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]ethyl]carbamate

C20H23F3N2O4 — CID 91992024

IUPACtert-butyl N-[2-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOCc1coc(/C=C/c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C20H23F3N2O4/c1-19(2,3)29-18(26)24-10-11-27-12-16-13-28-17(25-16)9-6-14-4-7-15(8-5-14)20(21,22)23/h4-9,13H,10-12H2,1-3H3,(H,24,26)/b9-6+
InChIKeyGSRQEKRLHOLMPX-RMKNXTFCSA-N
MW412.41 g/mol
LogP4.91
Rot. Bonds7

About tert-butyl N-[2-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]ethyl]carbamate

tert-butyl N-[2-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]ethyl]carbamate (PubChem CID 91992024) has the molecular formula C20H23F3N2O4 and a molecular weight of 412.41 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]ethyl]carbamate
PubChem CID91992024
Molecular FormulaC20H23F3N2O4
Molecular Weight412.41 g/mol
Exact Mass412.16
IUPAC Nametert-butyl N-[2-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOCc1coc(/C=C/c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C20H23F3N2O4/c1-19(2,3)29-18(26)24-10-11-27-12-16-13-28-17(25-16)9-6-14-4-7-15(8-5-14)20(21,22)23/h4-9,13H,10-12H2,1-3H3,(H,24,26)/b9-6+
InChIKeyGSRQEKRLHOLMPX-RMKNXTFCSA-N
XLogP4.91
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl methanesulfonate
CID 12992848
tert-butyl N-[4-[4-[[2-[(E)-2-(4-methylphenyl)ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]carbamate
CID 148558055
N-[3-[[(Z)-2-aminoethenyl]amino]propyl]-N-[4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]acetamide
CID 142263923
3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 155475666
4-fluoro-N-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl]aniline
CID 156768720
1-[4-[[2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butan-1-ol
CID 175956053
4-methoxy-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole
CID 174619265
2-chloro-N-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl]aniline
CID 156768717
tert-butyl N-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 154659295
tert-butyl N-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 140765220
(Z)-6-[4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]hex-1-ene-1,2-diamine
CID 142263941
[2-[(E)-2-phenylethenyl]-1,3-oxazol-4-yl]methyl acetate
CID 102529485

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]ethyl]carbamate (CID 91992024) is tert-butyl N-[2-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]ethyl]carbamate is CC(C)(C)OC(=O)NCCOCc1coc(/C=C/c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of tert-butyl N-[2-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]ethyl]carbamate?
The InChIKey is GSRQEKRLHOLMPX-RMKNXTFCSA-N. The full InChI is InChI=1S/C20H23F3N2O4/c1-19(2,3)29-18(26)24-10-11-27-12-16-13-28-17(25-16)9-6-14-4-7-15(8-5-14)20(21,22)23/h4-9,13H,10-12H2,1-3H3,(H,24,26)/b9-6+.
What are the key properties of tert-butyl N-[2-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]ethyl]carbamate?
tert-butyl N-[2-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]ethyl]carbamate has a molecular weight of 412.41 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]ethyl]carbamate is sourced from PubChem (CID 91992024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).