3-(4-bromo-2-fluoro-5-hydroxyphenyl)-5-butan-2-ylidene-1,3-oxazolidine-2,4-dione

C13H11BrFNO4 — CID 57023987

IUPAC3-(4-bromo-2-fluoro-5-hydroxyphenyl)-5-butan-2-ylidene-1,3-oxazolidine-2,4-dione
SMILESCCC(C)=C1OC(=O)N(c2cc(O)c(Br)cc2F)C1=O
InChIInChI=1S/C13H11BrFNO4/c1-3-6(2)11-12(18)16(13(19)20-11)9-5-10(17)7(14)4-8(9)15/h4-5,17H,3H2,1-2H3
InChIKeyDGJZRLLSVRPIMK-UHFFFAOYSA-N
MW344.14 g/mol
LogP3.46
Rot. Bonds2

About 3-(4-bromo-2-fluoro-5-hydroxyphenyl)-5-butan-2-ylidene-1,3-oxazolidine-2,4-dione

3-(4-bromo-2-fluoro-5-hydroxyphenyl)-5-butan-2-ylidene-1,3-oxazolidine-2,4-dione (PubChem CID 57023987) has the molecular formula C13H11BrFNO4 and a molecular weight of 344.14 g/mol. Its IUPAC name is 3-(4-bromo-2-fluoro-5-hydroxyphenyl)-5-butan-2-ylidene-1,3-oxazolidine-2,4-dione.

Molecular Properties

Compound Name3-(4-bromo-2-fluoro-5-hydroxyphenyl)-5-butan-2-ylidene-1,3-oxazolidine-2,4-dione
PubChem CID57023987
Molecular FormulaC13H11BrFNO4
Molecular Weight344.14 g/mol
Exact Mass342.99
IUPAC Name3-(4-bromo-2-fluoro-5-hydroxyphenyl)-5-butan-2-ylidene-1,3-oxazolidine-2,4-dione
SMILESCCC(C)=C1OC(=O)N(c2cc(O)c(Br)cc2F)C1=O
InChIInChI=1S/C13H11BrFNO4/c1-3-6(2)11-12(18)16(13(19)20-11)9-5-10(17)7(14)4-8(9)15/h4-5,17H,3H2,1-2H3
InChIKeyDGJZRLLSVRPIMK-UHFFFAOYSA-N
XLogP3.46
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.14
LogP ≤ 53.46
H-Bond Donors ≤ 51
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 3-(4-bromo-2-fluoro-5-hydroxyphenyl)-5-butan-2-ylidene-1,3-oxazolidine-2,4-dione?
The IUPAC name of 3-(4-bromo-2-fluoro-5-hydroxyphenyl)-5-butan-2-ylidene-1,3-oxazolidine-2,4-dione (CID 57023987) is 3-(4-bromo-2-fluoro-5-hydroxyphenyl)-5-butan-2-ylidene-1,3-oxazolidine-2,4-dione.
What is the SMILES notation for 3-(4-bromo-2-fluoro-5-hydroxyphenyl)-5-butan-2-ylidene-1,3-oxazolidine-2,4-dione?
The canonical SMILES for 3-(4-bromo-2-fluoro-5-hydroxyphenyl)-5-butan-2-ylidene-1,3-oxazolidine-2,4-dione is CCC(C)=C1OC(=O)N(c2cc(O)c(Br)cc2F)C1=O.
What is the InChIKey of 3-(4-bromo-2-fluoro-5-hydroxyphenyl)-5-butan-2-ylidene-1,3-oxazolidine-2,4-dione?
The InChIKey is DGJZRLLSVRPIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFNO4/c1-3-6(2)11-12(18)16(13(19)20-11)9-5-10(17)7(14)4-8(9)15/h4-5,17H,3H2,1-2H3.
What are the key properties of 3-(4-bromo-2-fluoro-5-hydroxyphenyl)-5-butan-2-ylidene-1,3-oxazolidine-2,4-dione?
3-(4-bromo-2-fluoro-5-hydroxyphenyl)-5-butan-2-ylidene-1,3-oxazolidine-2,4-dione has a molecular weight of 344.14 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-fluoro-5-hydroxyphenyl)-5-butan-2-ylidene-1,3-oxazolidine-2,4-dione is sourced from PubChem (CID 57023987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).