3-(4-bromo-2-fluoro-5-prop-2-ynoxyphenyl)-1-methyl-5-propan-2-ylideneimidazolidine-2,4-dione

C16H14BrFN2O3 — CID 14370843

IUPAC3-(4-bromo-2-fluoro-5-prop-2-ynoxyphenyl)-1-methyl-5-propan-2-ylideneimidazolidine-2,4-dione
SMILESC#CCOc1cc(N2C(=O)C(=C(C)C)N(C)C2=O)c(F)cc1Br
InChIInChI=1S/C16H14BrFN2O3/c1-5-6-23-13-8-12(11(18)7-10(13)17)20-15(21)14(9(2)3)19(4)16(20)22/h1,7-8H,6H2,2-4H3
InChIKeyWGYGKPRHLOAUDM-UHFFFAOYSA-N
MW381.20 g/mol
LogP3.29
Rot. Bonds3

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

3-(4-bromo-2-fluoro-5-prop-2-ynoxyphenyl)-1-methyl-5-propan-2-ylideneimidazolidine-2,4-dione (PubChem CID 14370843) has the molecular formula C16H14BrFN2O3 and a molecular weight of 381.20 g/mol. Its IUPAC name is 3-(4-bromo-2-fluoro-5-prop-2-ynoxyphenyl)-1-methyl-5-propan-2-ylideneimidazolidine-2,4-dione.

Molecular Properties

Compound Name3-(4-bromo-2-fluoro-5-prop-2-ynoxyphenyl)-1-methyl-5-propan-2-ylideneimidazolidine-2,4-dione
PubChem CID14370843
Molecular FormulaC16H14BrFN2O3
Molecular Weight381.20 g/mol
Exact Mass380.02
IUPAC Name3-(4-bromo-2-fluoro-5-prop-2-ynoxyphenyl)-1-methyl-5-propan-2-ylideneimidazolidine-2,4-dione
SMILESC#CCOc1cc(N2C(=O)C(=C(C)C)N(C)C2=O)c(F)cc1Br
InChIInChI=1S/C16H14BrFN2O3/c1-5-6-23-13-8-12(11(18)7-10(13)17)20-15(21)14(9(2)3)19(4)16(20)22/h1,7-8H,6H2,2-4H3
InChIKeyWGYGKPRHLOAUDM-UHFFFAOYSA-N
XLogP3.29
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.20
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'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)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione
CID 14695623
3-[4-Bromo-2-fluoro-5-(3-oxobutan-2-yloxy)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 10972469
3-(4-Bromo-5-ethoxy-2-fluorophenyl)-1-methyl-6-trifluoromethyl-2,4(1h,3h)-pyrimidinedione
CID 11080112
2-(4-bromo-2-fluoro-5-methoxyphenyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
CID 13255577
3-(4-Bromo-2-fluoro-5-hydroxyphenyl)-1-methyl-5-propan-2-ylideneimidazolidine-2,4-dione
CID 14370828
3-(4-Bromo-2-fluoro-5-propan-2-yloxyphenyl)-1-methyl-5-propan-2-ylideneimidazolidine-2,4-dione
CID 14370842
3-(4-Bromo-2-fluoro-5-prop-2-ynoxyphenyl)-5-propan-2-ylidene-1-prop-2-ynylimidazolidine-2,4-dione
CID 14370857
[2-Bromo-5-(2,5-dioxo-4-propan-2-ylideneimidazolidin-1-yl)-4-fluorophenyl] methyl carbonate
CID 14370859
[2-Bromo-4-fluoro-5-(3-methyl-2,5-dioxo-4-propan-2-ylideneimidazolidin-1-yl)phenyl] methyl carbonate
CID 14370863
3-(4-Bromo-5-butoxy-2-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 17770274
3-[4-Bromo-2-fluoro-5-(2-fluoroethoxy)phenyl]-6-trifluoromethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
CID 19103944
1-(4-Bromo-2-fluoro-5-prop-2-ynoxyphenyl)-3-ethyl-2-oxoimidazole-4,5-dicarbonitrile
CID 19875214

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-fluoro-5-prop-2-ynoxyphenyl)-1-methyl-5-propan-2-ylideneimidazolidine-2,4-dione?
The IUPAC name of 3-(4-bromo-2-fluoro-5-prop-2-ynoxyphenyl)-1-methyl-5-propan-2-ylideneimidazolidine-2,4-dione (CID 14370843) is 3-(4-bromo-2-fluoro-5-prop-2-ynoxyphenyl)-1-methyl-5-propan-2-ylideneimidazolidine-2,4-dione.
What is the SMILES notation for 3-(4-bromo-2-fluoro-5-prop-2-ynoxyphenyl)-1-methyl-5-propan-2-ylideneimidazolidine-2,4-dione?
The canonical SMILES for 3-(4-bromo-2-fluoro-5-prop-2-ynoxyphenyl)-1-methyl-5-propan-2-ylideneimidazolidine-2,4-dione is C#CCOc1cc(N2C(=O)C(=C(C)C)N(C)C2=O)c(F)cc1Br.
What is the InChIKey of 3-(4-bromo-2-fluoro-5-prop-2-ynoxyphenyl)-1-methyl-5-propan-2-ylideneimidazolidine-2,4-dione?
The InChIKey is WGYGKPRHLOAUDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrFN2O3/c1-5-6-23-13-8-12(11(18)7-10(13)17)20-15(21)14(9(2)3)19(4)16(20)22/h1,7-8H,6H2,2-4H3.
What are the key properties of 3-(4-bromo-2-fluoro-5-prop-2-ynoxyphenyl)-1-methyl-5-propan-2-ylideneimidazolidine-2,4-dione?
3-(4-bromo-2-fluoro-5-prop-2-ynoxyphenyl)-1-methyl-5-propan-2-ylideneimidazolidine-2,4-dione has a molecular weight of 381.20 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-fluoro-5-prop-2-ynoxyphenyl)-1-methyl-5-propan-2-ylideneimidazolidine-2,4-dione is sourced from PubChem (CID 14370843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).