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

C20H27ClFNO5 — CID 175201392

IUPACtert-butyl 2-[2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-4-chloro-5-fluorophenoxy]propanoate
SMILESCCCCOC1CON=C1c1cc(Cl)c(F)cc1OC(C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H27ClFNO5/c1-6-7-8-25-17-11-26-23-18(17)13-9-14(21)15(22)10-16(13)27-12(2)19(24)28-20(3,4)5/h9-10,12,17H,6-8,11H2,1-5H3
InChIKeyZLAGGBFIYLPMQP-UHFFFAOYSA-N
MW415.89 g/mol
LogP4.51
Rot. Bonds8

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

tert-butyl 2-[2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-4-chloro-5-fluorophenoxy]propanoate (PubChem CID 175201392) has the molecular formula C20H27ClFNO5 and a molecular weight of 415.89 g/mol. Its IUPAC name is tert-butyl 2-[2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-4-chloro-5-fluorophenoxy]propanoate.

Molecular Properties

Compound Nametert-butyl 2-[2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-4-chloro-5-fluorophenoxy]propanoate
PubChem CID175201392
Molecular FormulaC20H27ClFNO5
Molecular Weight415.89 g/mol
Exact Mass415.16
IUPAC Nametert-butyl 2-[2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-4-chloro-5-fluorophenoxy]propanoate
SMILESCCCCOC1CON=C1c1cc(Cl)c(F)cc1OC(C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H27ClFNO5/c1-6-7-8-25-17-11-26-23-18(17)13-9-14(21)15(22)10-16(13)27-12(2)19(24)28-20(3,4)5/h9-10,12,17H,6-8,11H2,1-5H3
InChIKeyZLAGGBFIYLPMQP-UHFFFAOYSA-N
XLogP4.51
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.89
LogP ≤ 54.51
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-[2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-4-chloro-5-fluorophenoxy]propanoate?
The IUPAC name of tert-butyl 2-[2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-4-chloro-5-fluorophenoxy]propanoate (CID 175201392) is tert-butyl 2-[2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-4-chloro-5-fluorophenoxy]propanoate.
What is the SMILES notation for tert-butyl 2-[2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-4-chloro-5-fluorophenoxy]propanoate?
The canonical SMILES for tert-butyl 2-[2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-4-chloro-5-fluorophenoxy]propanoate is CCCCOC1CON=C1c1cc(Cl)c(F)cc1OC(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-4-chloro-5-fluorophenoxy]propanoate?
The InChIKey is ZLAGGBFIYLPMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClFNO5/c1-6-7-8-25-17-11-26-23-18(17)13-9-14(21)15(22)10-16(13)27-12(2)19(24)28-20(3,4)5/h9-10,12,17H,6-8,11H2,1-5H3.
What are the key properties of tert-butyl 2-[2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-4-chloro-5-fluorophenoxy]propanoate?
tert-butyl 2-[2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-4-chloro-5-fluorophenoxy]propanoate has a molecular weight of 415.89 g/mol, XLogP of 4.51, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-4-chloro-5-fluorophenoxy]propanoate is sourced from PubChem (CID 175201392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).