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

C15H11BrFNO4 — CID 14695623

IUPAC3-(4-bromo-2-fluoro-5-prop-2-ynoxyphenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione
SMILESC#CCOc1cc(N2C(=O)OC(=C(C)C)C2=O)c(F)cc1Br
InChIInChI=1S/C15H11BrFNO4/c1-4-5-21-12-7-11(10(17)6-9(12)16)18-14(19)13(8(2)3)22-15(18)20/h1,6-7H,5H2,2-3H3
InChIKeyNPVNLIRTDQAHTH-UHFFFAOYSA-N
MW368.16 g/mol
LogP3.38
Rot. Bonds3

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

3-(4-bromo-2-fluoro-5-prop-2-ynoxyphenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione (PubChem CID 14695623) has the molecular formula C15H11BrFNO4 and a molecular weight of 368.16 g/mol. Its IUPAC name is 3-(4-bromo-2-fluoro-5-prop-2-ynoxyphenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione.

Molecular Properties

Compound Name3-(4-bromo-2-fluoro-5-prop-2-ynoxyphenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione
PubChem CID14695623
Molecular FormulaC15H11BrFNO4
Molecular Weight368.16 g/mol
Exact Mass366.99
IUPAC Name3-(4-bromo-2-fluoro-5-prop-2-ynoxyphenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione
SMILESC#CCOc1cc(N2C(=O)OC(=C(C)C)C2=O)c(F)cc1Br
InChIInChI=1S/C15H11BrFNO4/c1-4-5-21-12-7-11(10(17)6-9(12)16)18-14(19)13(8(2)3)22-15(18)20/h1,6-7H,5H2,2-3H3
InChIKeyNPVNLIRTDQAHTH-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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Related Compounds

3-(4-Bromo-2-fluoro-5-prop-2-ynoxyphenyl)-1-methyl-5-propan-2-ylideneimidazolidine-2,4-dione
CID 14370843
3-(2,4-Difluoro-5-prop-2-ynoxyphenyl)-5-propan-2-yl-1,3-oxazolidine-2,4-dione
CID 14678357
1-[4-Bromo-5-[2-(2-ethoxyethoxy)ethoxy]-2-fluorophenyl]-3,4-dimethylpyrrole-2,5-dione
CID 19896041
1-[4-Bromo-2-fluoro-5-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]phenyl]-3,4-dimethylpyrrole-2,5-dione
CID 54007307
3-(2'-Fluoro-4'-bromo-5'-hydroxyphenyl)-5-(sec-butylidene)-1,3-oxazolidine-2,4-dione
CID 57023987
3-[4-(1-Bromoprop-2-ynoxy)-2-fluorophenyl]-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione
CID 57106445
3-(2'-Fluoro-4'-bromo-5'-propargyloxyphenyl)-5-(sec-butylidene)-1,3-oxazolidine-2,4-dione
CID 57130733
3-(4-Bromo-2-fluoro-5-prop-2-enoxyphenyl)-5-(2-methylpropylidene)-1,3-oxazolidine-2,4-dione
CID 57234457
3-(4-Bromo-2-fluoro-5-prop-2-ynoxyphenyl)-5-tert-butyl-4-chloro-1,3-oxazol-2-one
CID 139610819
3-(4-Bromo-2-fluoro-3-prop-2-ynoxyphenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione
CID 100987983
ethyl N-[4-bromo-2-fluoro-5-(2-oxopropoxy)phenyl]carbamate
CID 134100733
3-(4-Bromo-3-ethoxyphenyl)-1,3-oxazolidin-2-one
CID 89630680

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-fluoro-5-prop-2-ynoxyphenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione?
The IUPAC name of 3-(4-bromo-2-fluoro-5-prop-2-ynoxyphenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione (CID 14695623) is 3-(4-bromo-2-fluoro-5-prop-2-ynoxyphenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione.
What is the SMILES notation for 3-(4-bromo-2-fluoro-5-prop-2-ynoxyphenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione?
The canonical SMILES for 3-(4-bromo-2-fluoro-5-prop-2-ynoxyphenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione is C#CCOc1cc(N2C(=O)OC(=C(C)C)C2=O)c(F)cc1Br.
What is the InChIKey of 3-(4-bromo-2-fluoro-5-prop-2-ynoxyphenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione?
The InChIKey is NPVNLIRTDQAHTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrFNO4/c1-4-5-21-12-7-11(10(17)6-9(12)16)18-14(19)13(8(2)3)22-15(18)20/h1,6-7H,5H2,2-3H3.
What are the key properties of 3-(4-bromo-2-fluoro-5-prop-2-ynoxyphenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione?
3-(4-bromo-2-fluoro-5-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-5-prop-2-ynoxyphenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione is sourced from PubChem (CID 14695623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).