tert-butyl 2-[4-bromo-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)phenoxy]-3-cyclopropylpropanoate

C21H28BrNO5 — CID 175212717

IUPACtert-butyl 2-[4-bromo-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)phenoxy]-3-cyclopropylpropanoate
SMILESCCOC1CON=C1c1cc(Br)ccc1OC(CC1CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H28BrNO5/c1-5-25-18-12-26-23-19(18)15-11-14(22)8-9-16(15)27-17(10-13-6-7-13)20(24)28-21(2,3)4/h8-9,11,13,17-18H,5-7,10,12H2,1-4H3
InChIKeyWIMHTOSIKJWPQP-UHFFFAOYSA-N
MW454.36 g/mol
LogP4.48
Rot. Bonds8

About tert-butyl 2-[4-bromo-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)phenoxy]-3-cyclopropylpropanoate

tert-butyl 2-[4-bromo-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)phenoxy]-3-cyclopropylpropanoate (PubChem CID 175212717) has the molecular formula C21H28BrNO5 and a molecular weight of 454.36 g/mol. Its IUPAC name is tert-butyl 2-[4-bromo-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)phenoxy]-3-cyclopropylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-[4-bromo-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)phenoxy]-3-cyclopropylpropanoate
PubChem CID175212717
Molecular FormulaC21H28BrNO5
Molecular Weight454.36 g/mol
Exact Mass453.12
IUPAC Nametert-butyl 2-[4-bromo-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)phenoxy]-3-cyclopropylpropanoate
SMILESCCOC1CON=C1c1cc(Br)ccc1OC(CC1CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H28BrNO5/c1-5-25-18-12-26-23-19(18)15-11-14(22)8-9-16(15)27-17(10-13-6-7-13)20(24)28-21(2,3)4/h8-9,11,13,17-18H,5-7,10,12H2,1-4H3
InChIKeyWIMHTOSIKJWPQP-UHFFFAOYSA-N
XLogP4.48
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.36
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[4-bromo-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)phenoxy]-3-cyclopropylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-bromo-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)phenoxy]-3-cyclopropylpropanoate?
The IUPAC name of tert-butyl 2-[4-bromo-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)phenoxy]-3-cyclopropylpropanoate (CID 175212717) is tert-butyl 2-[4-bromo-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)phenoxy]-3-cyclopropylpropanoate.
What is the SMILES notation for tert-butyl 2-[4-bromo-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)phenoxy]-3-cyclopropylpropanoate?
The canonical SMILES for tert-butyl 2-[4-bromo-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)phenoxy]-3-cyclopropylpropanoate is CCOC1CON=C1c1cc(Br)ccc1OC(CC1CC1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[4-bromo-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)phenoxy]-3-cyclopropylpropanoate?
The InChIKey is WIMHTOSIKJWPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BrNO5/c1-5-25-18-12-26-23-19(18)15-11-14(22)8-9-16(15)27-17(10-13-6-7-13)20(24)28-21(2,3)4/h8-9,11,13,17-18H,5-7,10,12H2,1-4H3.
What are the key properties of tert-butyl 2-[4-bromo-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)phenoxy]-3-cyclopropylpropanoate?
tert-butyl 2-[4-bromo-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)phenoxy]-3-cyclopropylpropanoate has a molecular weight of 454.36 g/mol, XLogP of 4.48, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-bromo-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)phenoxy]-3-cyclopropylpropanoate is sourced from PubChem (CID 175212717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).