3-(4-bromo-2-fluoro-5-prop-2-ynoxyphenyl)-5-tert-butyl-4-chloro-1,3-oxazol-2-one

C16H14BrClFNO3 — CID 139610819

IUPAC3-(4-bromo-2-fluoro-5-prop-2-ynoxyphenyl)-5-tert-butyl-4-chloro-1,3-oxazol-2-one
SMILESC#CCOc1cc(-n2c(Cl)c(C(C)(C)C)oc2=O)c(F)cc1Br
InChIInChI=1S/C16H14BrClFNO3/c1-5-6-22-12-8-11(10(19)7-9(12)17)20-14(18)13(16(2,3)4)23-15(20)21/h1,7-8H,6H2,2-4H3
InChIKeyUSVPYXSUSAXZMD-UHFFFAOYSA-N
MW402.65 g/mol
LogP4.30
Rot. Bonds3

About 3-(4-bromo-2-fluoro-5-prop-2-ynoxyphenyl)-5-tert-butyl-4-chloro-1,3-oxazol-2-one

3-(4-bromo-2-fluoro-5-prop-2-ynoxyphenyl)-5-tert-butyl-4-chloro-1,3-oxazol-2-one (PubChem CID 139610819) has the molecular formula C16H14BrClFNO3 and a molecular weight of 402.65 g/mol. Its IUPAC name is 3-(4-bromo-2-fluoro-5-prop-2-ynoxyphenyl)-5-tert-butyl-4-chloro-1,3-oxazol-2-one.

Molecular Properties

Compound Name3-(4-bromo-2-fluoro-5-prop-2-ynoxyphenyl)-5-tert-butyl-4-chloro-1,3-oxazol-2-one
PubChem CID139610819
Molecular FormulaC16H14BrClFNO3
Molecular Weight402.65 g/mol
Exact Mass400.98
IUPAC Name3-(4-bromo-2-fluoro-5-prop-2-ynoxyphenyl)-5-tert-butyl-4-chloro-1,3-oxazol-2-one
SMILESC#CCOc1cc(-n2c(Cl)c(C(C)(C)C)oc2=O)c(F)cc1Br
InChIInChI=1S/C16H14BrClFNO3/c1-5-6-22-12-8-11(10(19)7-9(12)17)20-14(18)13(16(2,3)4)23-15(20)21/h1,7-8H,6H2,2-4H3
InChIKeyUSVPYXSUSAXZMD-UHFFFAOYSA-N
XLogP4.30
TPSA44.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.65
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-fluoro-5-prop-2-ynoxyphenyl)-5-tert-butyl-4-chloro-1,3-oxazol-2-one?
The IUPAC name of 3-(4-bromo-2-fluoro-5-prop-2-ynoxyphenyl)-5-tert-butyl-4-chloro-1,3-oxazol-2-one (CID 139610819) is 3-(4-bromo-2-fluoro-5-prop-2-ynoxyphenyl)-5-tert-butyl-4-chloro-1,3-oxazol-2-one.
What is the SMILES notation for 3-(4-bromo-2-fluoro-5-prop-2-ynoxyphenyl)-5-tert-butyl-4-chloro-1,3-oxazol-2-one?
The canonical SMILES for 3-(4-bromo-2-fluoro-5-prop-2-ynoxyphenyl)-5-tert-butyl-4-chloro-1,3-oxazol-2-one is C#CCOc1cc(-n2c(Cl)c(C(C)(C)C)oc2=O)c(F)cc1Br.
What is the InChIKey of 3-(4-bromo-2-fluoro-5-prop-2-ynoxyphenyl)-5-tert-butyl-4-chloro-1,3-oxazol-2-one?
The InChIKey is USVPYXSUSAXZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClFNO3/c1-5-6-22-12-8-11(10(19)7-9(12)17)20-14(18)13(16(2,3)4)23-15(20)21/h1,7-8H,6H2,2-4H3.
What are the key properties of 3-(4-bromo-2-fluoro-5-prop-2-ynoxyphenyl)-5-tert-butyl-4-chloro-1,3-oxazol-2-one?
3-(4-bromo-2-fluoro-5-prop-2-ynoxyphenyl)-5-tert-butyl-4-chloro-1,3-oxazol-2-one has a molecular weight of 402.65 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-fluoro-5-prop-2-ynoxyphenyl)-5-tert-butyl-4-chloro-1,3-oxazol-2-one is sourced from PubChem (CID 139610819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).