tert-butyl 2-[4-bromo-2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]-2-cyclopropylacetate

C22H29BrFNO5 — CID 175208654

IUPACtert-butyl 2-[4-bromo-2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]-2-cyclopropylacetate
SMILESCCCCOC1CON=C1c1cc(Br)c(F)cc1OC(C(=O)OC(C)(C)C)C1CC1
InChIInChI=1S/C22H29BrFNO5/c1-5-6-9-27-18-12-28-25-19(18)14-10-15(23)16(24)11-17(14)29-20(13-7-8-13)21(26)30-22(2,3)4/h10-11,13,18,20H,5-9,12H2,1-4H3
InChIKeyNBRBKVFWJJEYQP-UHFFFAOYSA-N
MW486.38 g/mol
LogP5.01
Rot. Bonds9

About tert-butyl 2-[4-bromo-2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]-2-cyclopropylacetate

tert-butyl 2-[4-bromo-2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]-2-cyclopropylacetate (PubChem CID 175208654) has the molecular formula C22H29BrFNO5 and a molecular weight of 486.38 g/mol. Its IUPAC name is tert-butyl 2-[4-bromo-2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]-2-cyclopropylacetate.

Molecular Properties

Compound Nametert-butyl 2-[4-bromo-2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]-2-cyclopropylacetate
PubChem CID175208654
Molecular FormulaC22H29BrFNO5
Molecular Weight486.38 g/mol
Exact Mass485.12
IUPAC Nametert-butyl 2-[4-bromo-2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]-2-cyclopropylacetate
SMILESCCCCOC1CON=C1c1cc(Br)c(F)cc1OC(C(=O)OC(C)(C)C)C1CC1
InChIInChI=1S/C22H29BrFNO5/c1-5-6-9-27-18-12-28-25-19(18)14-10-15(23)16(24)11-17(14)29-20(13-7-8-13)21(26)30-22(2,3)4/h10-11,13,18,20H,5-9,12H2,1-4H3
InChIKeyNBRBKVFWJJEYQP-UHFFFAOYSA-N
XLogP5.01
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.38
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-bromo-2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]-2-cyclopropylacetate?
The IUPAC name of tert-butyl 2-[4-bromo-2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]-2-cyclopropylacetate (CID 175208654) is tert-butyl 2-[4-bromo-2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]-2-cyclopropylacetate.
What is the SMILES notation for tert-butyl 2-[4-bromo-2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]-2-cyclopropylacetate?
The canonical SMILES for tert-butyl 2-[4-bromo-2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]-2-cyclopropylacetate is CCCCOC1CON=C1c1cc(Br)c(F)cc1OC(C(=O)OC(C)(C)C)C1CC1.
What is the InChIKey of tert-butyl 2-[4-bromo-2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]-2-cyclopropylacetate?
The InChIKey is NBRBKVFWJJEYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BrFNO5/c1-5-6-9-27-18-12-28-25-19(18)14-10-15(23)16(24)11-17(14)29-20(13-7-8-13)21(26)30-22(2,3)4/h10-11,13,18,20H,5-9,12H2,1-4H3.
What are the key properties of tert-butyl 2-[4-bromo-2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]-2-cyclopropylacetate?
tert-butyl 2-[4-bromo-2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]-2-cyclopropylacetate has a molecular weight of 486.38 g/mol, XLogP of 5.01, 9 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-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]-2-cyclopropylacetate is sourced from PubChem (CID 175208654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).