tert-butyl 2-[[4-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,3-oxazol-2-yl]methyl]prop-2-enoate;ethane

C23H28F3NO3 — CID 156800121

IUPACtert-butyl 2-[[4-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,3-oxazol-2-yl]methyl]prop-2-enoate;ethane
SMILESC=C(Cc1nc(C2(c3ccc(C(F)(F)F)cc3)CC2)co1)C(=O)OC(C)(C)C.CC
InChIInChI=1S/C21H22F3NO3.C2H6/c1-13(18(26)28-19(2,3)4)11-17-25-16(12-27-17)20(9-10-20)14-5-7-15(8-6-14)21(22,23)24;1-2/h5-8,12H,1,9-11H2,2-4H3;1-2H3
InChIKeyVMTBHIHMVRHZMF-UHFFFAOYSA-N
MW423.48 g/mol
LogP6.24
Rot. Bonds5

About tert-butyl 2-[[4-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,3-oxazol-2-yl]methyl]prop-2-enoate;ethane

tert-butyl 2-[[4-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,3-oxazol-2-yl]methyl]prop-2-enoate;ethane (PubChem CID 156800121) has the molecular formula C23H28F3NO3 and a molecular weight of 423.48 g/mol. Its IUPAC name is tert-butyl 2-[[4-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,3-oxazol-2-yl]methyl]prop-2-enoate;ethane.

Molecular Properties

Compound Nametert-butyl 2-[[4-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,3-oxazol-2-yl]methyl]prop-2-enoate;ethane
PubChem CID156800121
Molecular FormulaC23H28F3NO3
Molecular Weight423.48 g/mol
Exact Mass423.20
IUPAC Nametert-butyl 2-[[4-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,3-oxazol-2-yl]methyl]prop-2-enoate;ethane
SMILESC=C(Cc1nc(C2(c3ccc(C(F)(F)F)cc3)CC2)co1)C(=O)OC(C)(C)C.CC
InChIInChI=1S/C21H22F3NO3.C2H6/c1-13(18(26)28-19(2,3)4)11-17-25-16(12-27-17)20(9-10-20)14-5-7-15(8-6-14)21(22,23)24;1-2/h5-8,12H,1,9-11H2,2-4H3;1-2H3
InChIKeyVMTBHIHMVRHZMF-UHFFFAOYSA-N
XLogP6.24
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.48
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,3-oxazol-2-yl]methyl]prop-2-enoate;ethane?
The IUPAC name of tert-butyl 2-[[4-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,3-oxazol-2-yl]methyl]prop-2-enoate;ethane (CID 156800121) is tert-butyl 2-[[4-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,3-oxazol-2-yl]methyl]prop-2-enoate;ethane.
What is the SMILES notation for tert-butyl 2-[[4-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,3-oxazol-2-yl]methyl]prop-2-enoate;ethane?
The canonical SMILES for tert-butyl 2-[[4-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,3-oxazol-2-yl]methyl]prop-2-enoate;ethane is C=C(Cc1nc(C2(c3ccc(C(F)(F)F)cc3)CC2)co1)C(=O)OC(C)(C)C.CC.
What is the InChIKey of tert-butyl 2-[[4-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,3-oxazol-2-yl]methyl]prop-2-enoate;ethane?
The InChIKey is VMTBHIHMVRHZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3NO3.C2H6/c1-13(18(26)28-19(2,3)4)11-17-25-16(12-27-17)20(9-10-20)14-5-7-15(8-6-14)21(22,23)24;1-2/h5-8,12H,1,9-11H2,2-4H3;1-2H3.
What are the key properties of tert-butyl 2-[[4-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,3-oxazol-2-yl]methyl]prop-2-enoate;ethane?
tert-butyl 2-[[4-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,3-oxazol-2-yl]methyl]prop-2-enoate;ethane has a molecular weight of 423.48 g/mol, XLogP of 6.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,3-oxazol-2-yl]methyl]prop-2-enoate;ethane is sourced from PubChem (CID 156800121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).