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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).