ethyl 2-bromo-5-[(3-chloro-4-fluoroanilino)-(3-fluoro-4-methylphenyl)methyl]-1-propan-2-ylimidazole-4-carboxylate

C23H23BrClF2N3O2 — CID 138657312

IUPACethyl 2-bromo-5-[(3-chloro-4-fluoroanilino)-(3-fluoro-4-methylphenyl)methyl]-1-propan-2-ylimidazole-4-carboxylate
SMILESCCOC(=O)c1nc(Br)n(C(C)C)c1C(Nc1ccc(F)c(Cl)c1)c1ccc(C)c(F)c1
InChIInChI=1S/C23H23BrClF2N3O2/c1-5-32-22(31)20-21(30(12(2)3)23(24)29-20)19(14-7-6-13(4)18(27)10-14)28-15-8-9-17(26)16(25)11-15/h6-12,19,28H,5H2,1-4H3
InChIKeyYKXWMDIFILWPEU-UHFFFAOYSA-N
MW526.81 g/mol
LogP6.84
Rot. Bonds7

About ethyl 2-bromo-5-[(3-chloro-4-fluoroanilino)-(3-fluoro-4-methylphenyl)methyl]-1-propan-2-ylimidazole-4-carboxylate

ethyl 2-bromo-5-[(3-chloro-4-fluoroanilino)-(3-fluoro-4-methylphenyl)methyl]-1-propan-2-ylimidazole-4-carboxylate (PubChem CID 138657312) has the molecular formula C23H23BrClF2N3O2 and a molecular weight of 526.81 g/mol. Its IUPAC name is ethyl 2-bromo-5-[(3-chloro-4-fluoroanilino)-(3-fluoro-4-methylphenyl)methyl]-1-propan-2-ylimidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-bromo-5-[(3-chloro-4-fluoroanilino)-(3-fluoro-4-methylphenyl)methyl]-1-propan-2-ylimidazole-4-carboxylate
PubChem CID138657312
Molecular FormulaC23H23BrClF2N3O2
Molecular Weight526.81 g/mol
Exact Mass525.06
IUPAC Nameethyl 2-bromo-5-[(3-chloro-4-fluoroanilino)-(3-fluoro-4-methylphenyl)methyl]-1-propan-2-ylimidazole-4-carboxylate
SMILESCCOC(=O)c1nc(Br)n(C(C)C)c1C(Nc1ccc(F)c(Cl)c1)c1ccc(C)c(F)c1
InChIInChI=1S/C23H23BrClF2N3O2/c1-5-32-22(31)20-21(30(12(2)3)23(24)29-20)19(14-7-6-13(4)18(27)10-14)28-15-8-9-17(26)16(25)11-15/h6-12,19,28H,5H2,1-4H3
InChIKeyYKXWMDIFILWPEU-UHFFFAOYSA-N
XLogP6.84
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.81
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-bromo-5-[(3-chloro-4-fluoroanilino)-(3-fluoro-4-methylphenyl)methyl]-1-propan-2-ylimidazole-4-carboxylate with MolForge

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Related Compounds

ethyl 2-bromo-5-[(4-chlorophenyl)-[(2-hydroxy-1,3-dimethyl-4-oxo-2H-pyrimidin-5-yl)amino]methyl]-1-propan-2-ylimidazole-4-carboxylate
CID 134186761
[(2-bromo-5-ethoxycarbonyl-3-propan-2-ylimidazol-4-yl)-(4-chlorophenyl)methyl]imino-iminoazanium
CID 149172010
ethyl 2-bromo-5-[2-(5-chloro-2-methylphenyl)-1-(4-chlorophenyl)ethyl]-1-[(2S)-1-methoxypropan-2-yl]imidazole-4-carboxylate
CID 158770465
ethyl 3-[(3-chloro-4-fluorophenyl)carbamoyl]pyrazine-2-carboxylate
CID 23633120
5-[(1,3-benzodioxol-5-ylamino)-(4-fluorophenyl)methyl]-2-bromo-1-propan-2-ylimidazole-4-carboxylic acid
CID 139500669
ethyl 3-(3-chloro-4-fluoroanilino)quinoxaline-2-carboxylate
CID 50764986
ethyl 2-[(3-chloro-4-fluorophenyl)carbamoyl]-3,3-dimethylbutanoate
CID 116537724
ethyl 2-bromo-5-(3-chloro-9-cyano-4-fluoro-5,6-dihydrophenanthridin-6-yl)-1-propan-2-ylimidazole-4-carboxylate
CID 123657939
ethyl 2-(3-chloro-4-fluorophenyl)-5-methyl-1H-imidazole-4-carboxylate
CID 62533448
ethyl 2-(3-chloro-4-fluoroanilino)pyridine-3-carboxylate
CID 28938472
3-chloro-N-[1-(4-chlorophenyl)propyl]-4-fluoroaniline
CID 43119213
1-(3-bromo-4-methylphenyl)-3-(3-chloro-4-fluorophenyl)urea
CID 108991868

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-5-[(3-chloro-4-fluoroanilino)-(3-fluoro-4-methylphenyl)methyl]-1-propan-2-ylimidazole-4-carboxylate?
The IUPAC name of ethyl 2-bromo-5-[(3-chloro-4-fluoroanilino)-(3-fluoro-4-methylphenyl)methyl]-1-propan-2-ylimidazole-4-carboxylate (CID 138657312) is ethyl 2-bromo-5-[(3-chloro-4-fluoroanilino)-(3-fluoro-4-methylphenyl)methyl]-1-propan-2-ylimidazole-4-carboxylate.
What is the SMILES notation for ethyl 2-bromo-5-[(3-chloro-4-fluoroanilino)-(3-fluoro-4-methylphenyl)methyl]-1-propan-2-ylimidazole-4-carboxylate?
The canonical SMILES for ethyl 2-bromo-5-[(3-chloro-4-fluoroanilino)-(3-fluoro-4-methylphenyl)methyl]-1-propan-2-ylimidazole-4-carboxylate is CCOC(=O)c1nc(Br)n(C(C)C)c1C(Nc1ccc(F)c(Cl)c1)c1ccc(C)c(F)c1.
What is the InChIKey of ethyl 2-bromo-5-[(3-chloro-4-fluoroanilino)-(3-fluoro-4-methylphenyl)methyl]-1-propan-2-ylimidazole-4-carboxylate?
The InChIKey is YKXWMDIFILWPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrClF2N3O2/c1-5-32-22(31)20-21(30(12(2)3)23(24)29-20)19(14-7-6-13(4)18(27)10-14)28-15-8-9-17(26)16(25)11-15/h6-12,19,28H,5H2,1-4H3.
What are the key properties of ethyl 2-bromo-5-[(3-chloro-4-fluoroanilino)-(3-fluoro-4-methylphenyl)methyl]-1-propan-2-ylimidazole-4-carboxylate?
ethyl 2-bromo-5-[(3-chloro-4-fluoroanilino)-(3-fluoro-4-methylphenyl)methyl]-1-propan-2-ylimidazole-4-carboxylate has a molecular weight of 526.81 g/mol, XLogP of 6.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-5-[(3-chloro-4-fluoroanilino)-(3-fluoro-4-methylphenyl)methyl]-1-propan-2-ylimidazole-4-carboxylate is sourced from PubChem (CID 138657312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).