3-(4-bromo-2-fluoro-3-prop-2-ynoxyphenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione

C15H11BrFNO4 — CID 100987983

IUPAC3-(4-bromo-2-fluoro-3-prop-2-ynoxyphenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione
SMILESC#CCOc1c(Br)ccc(N2C(=O)OC(=C(C)C)C2=O)c1F
InChIInChI=1S/C15H11BrFNO4/c1-4-7-21-13-9(16)5-6-10(11(13)17)18-14(19)12(8(2)3)22-15(18)20/h1,5-6H,7H2,2-3H3
InChIKeyRGIVJGTUJAUQLL-UHFFFAOYSA-N
MW368.16 g/mol
LogP3.38
Rot. Bonds3

About 3-(4-bromo-2-fluoro-3-prop-2-ynoxyphenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione

3-(4-bromo-2-fluoro-3-prop-2-ynoxyphenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione (PubChem CID 100987983) has the molecular formula C15H11BrFNO4 and a molecular weight of 368.16 g/mol. Its IUPAC name is 3-(4-bromo-2-fluoro-3-prop-2-ynoxyphenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione.

Molecular Properties

Compound Name3-(4-bromo-2-fluoro-3-prop-2-ynoxyphenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione
PubChem CID100987983
Molecular FormulaC15H11BrFNO4
Molecular Weight368.16 g/mol
Exact Mass366.99
IUPAC Name3-(4-bromo-2-fluoro-3-prop-2-ynoxyphenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione
SMILESC#CCOc1c(Br)ccc(N2C(=O)OC(=C(C)C)C2=O)c1F
InChIInChI=1S/C15H11BrFNO4/c1-4-7-21-13-9(16)5-6-10(11(13)17)18-14(19)12(8(2)3)22-15(18)20/h1,5-6H,7H2,2-3H3
InChIKeyRGIVJGTUJAUQLL-UHFFFAOYSA-N
XLogP3.38
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.16
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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-3-prop-2-ynoxyphenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione?
The IUPAC name of 3-(4-bromo-2-fluoro-3-prop-2-ynoxyphenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione (CID 100987983) is 3-(4-bromo-2-fluoro-3-prop-2-ynoxyphenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione.
What is the SMILES notation for 3-(4-bromo-2-fluoro-3-prop-2-ynoxyphenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione?
The canonical SMILES for 3-(4-bromo-2-fluoro-3-prop-2-ynoxyphenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione is C#CCOc1c(Br)ccc(N2C(=O)OC(=C(C)C)C2=O)c1F.
What is the InChIKey of 3-(4-bromo-2-fluoro-3-prop-2-ynoxyphenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione?
The InChIKey is RGIVJGTUJAUQLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrFNO4/c1-4-7-21-13-9(16)5-6-10(11(13)17)18-14(19)12(8(2)3)22-15(18)20/h1,5-6H,7H2,2-3H3.
What are the key properties of 3-(4-bromo-2-fluoro-3-prop-2-ynoxyphenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione?
3-(4-bromo-2-fluoro-3-prop-2-ynoxyphenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione has a molecular weight of 368.16 g/mol, XLogP of 3.38, 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-3-prop-2-ynoxyphenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione is sourced from PubChem (CID 100987983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).