methyl 3-[(4-bromo-3-fluorophenyl)methyl]-5-methyl-2,4-diphenyl-4H-imidazole-5-carboxylate

C25H22BrFN2O2 — CID 25262152

IUPACmethyl 3-[(4-bromo-3-fluorophenyl)methyl]-5-methyl-2,4-diphenyl-4H-imidazole-5-carboxylate
SMILESCOC(=O)C1(C)N=C(c2ccccc2)N(Cc2ccc(Br)c(F)c2)C1c1ccccc1
InChIInChI=1S/C25H22BrFN2O2/c1-25(24(30)31-2)22(18-9-5-3-6-10-18)29(16-17-13-14-20(26)21(27)15-17)23(28-25)19-11-7-4-8-12-19/h3-15,22H,16H2,1-2H3
InChIKeyMIFITTPOWPXUJD-UHFFFAOYSA-N
MW481.37 g/mol
LogP5.52
Rot. Bonds5

About methyl 3-[(4-bromo-3-fluorophenyl)methyl]-5-methyl-2,4-diphenyl-4H-imidazole-5-carboxylate

methyl 3-[(4-bromo-3-fluorophenyl)methyl]-5-methyl-2,4-diphenyl-4H-imidazole-5-carboxylate (PubChem CID 25262152) has the molecular formula C25H22BrFN2O2 and a molecular weight of 481.37 g/mol. Its IUPAC name is methyl 3-[(4-bromo-3-fluorophenyl)methyl]-5-methyl-2,4-diphenyl-4H-imidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-bromo-3-fluorophenyl)methyl]-5-methyl-2,4-diphenyl-4H-imidazole-5-carboxylate
PubChem CID25262152
Molecular FormulaC25H22BrFN2O2
Molecular Weight481.37 g/mol
Exact Mass480.08
IUPAC Namemethyl 3-[(4-bromo-3-fluorophenyl)methyl]-5-methyl-2,4-diphenyl-4H-imidazole-5-carboxylate
SMILESCOC(=O)C1(C)N=C(c2ccccc2)N(Cc2ccc(Br)c(F)c2)C1c1ccccc1
InChIInChI=1S/C25H22BrFN2O2/c1-25(24(30)31-2)22(18-9-5-3-6-10-18)29(16-17-13-14-20(26)21(27)15-17)23(28-25)19-11-7-4-8-12-19/h3-15,22H,16H2,1-2H3
InChIKeyMIFITTPOWPXUJD-UHFFFAOYSA-N
XLogP5.52
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.37
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-bromo-3-fluorophenyl)methyl]-5-methyl-2,4-diphenyl-4H-imidazole-5-carboxylate?
The IUPAC name of methyl 3-[(4-bromo-3-fluorophenyl)methyl]-5-methyl-2,4-diphenyl-4H-imidazole-5-carboxylate (CID 25262152) is methyl 3-[(4-bromo-3-fluorophenyl)methyl]-5-methyl-2,4-diphenyl-4H-imidazole-5-carboxylate.
What is the SMILES notation for methyl 3-[(4-bromo-3-fluorophenyl)methyl]-5-methyl-2,4-diphenyl-4H-imidazole-5-carboxylate?
The canonical SMILES for methyl 3-[(4-bromo-3-fluorophenyl)methyl]-5-methyl-2,4-diphenyl-4H-imidazole-5-carboxylate is COC(=O)C1(C)N=C(c2ccccc2)N(Cc2ccc(Br)c(F)c2)C1c1ccccc1.
What is the InChIKey of methyl 3-[(4-bromo-3-fluorophenyl)methyl]-5-methyl-2,4-diphenyl-4H-imidazole-5-carboxylate?
The InChIKey is MIFITTPOWPXUJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrFN2O2/c1-25(24(30)31-2)22(18-9-5-3-6-10-18)29(16-17-13-14-20(26)21(27)15-17)23(28-25)19-11-7-4-8-12-19/h3-15,22H,16H2,1-2H3.
What are the key properties of methyl 3-[(4-bromo-3-fluorophenyl)methyl]-5-methyl-2,4-diphenyl-4H-imidazole-5-carboxylate?
methyl 3-[(4-bromo-3-fluorophenyl)methyl]-5-methyl-2,4-diphenyl-4H-imidazole-5-carboxylate has a molecular weight of 481.37 g/mol, XLogP of 5.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-bromo-3-fluorophenyl)methyl]-5-methyl-2,4-diphenyl-4H-imidazole-5-carboxylate is sourced from PubChem (CID 25262152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).