benzhydryl (4R,5S)-5-(2-bromophenyl)-5-methyl-1,4-dihydroimidazole-4-carboxylate

C24H21BrN2O2 — CID 134949617

IUPACbenzhydryl (4R,5S)-5-(2-bromophenyl)-5-methyl-1,4-dihydroimidazole-4-carboxylate
SMILESC[C@@]1(c2ccccc2Br)NC=N[C@H]1C(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H21BrN2O2/c1-24(19-14-8-9-15-20(19)25)22(26-16-27-24)23(28)29-21(17-10-4-2-5-11-17)18-12-6-3-7-13-18/h2-16,21-22H,1H3,(H,26,27)/t22-,24-/m0/s1
InChIKeyILQYBCLLAZBYGD-UPVQGACJSA-N
MW449.35 g/mol
LogP5.00
Rot. Bonds5

About benzhydryl (4R,5S)-5-(2-bromophenyl)-5-methyl-1,4-dihydroimidazole-4-carboxylate

benzhydryl (4R,5S)-5-(2-bromophenyl)-5-methyl-1,4-dihydroimidazole-4-carboxylate (PubChem CID 134949617) has the molecular formula C24H21BrN2O2 and a molecular weight of 449.35 g/mol. Its IUPAC name is benzhydryl (4R,5S)-5-(2-bromophenyl)-5-methyl-1,4-dihydroimidazole-4-carboxylate.

Molecular Properties

Compound Namebenzhydryl (4R,5S)-5-(2-bromophenyl)-5-methyl-1,4-dihydroimidazole-4-carboxylate
PubChem CID134949617
Molecular FormulaC24H21BrN2O2
Molecular Weight449.35 g/mol
Exact Mass448.08
IUPAC Namebenzhydryl (4R,5S)-5-(2-bromophenyl)-5-methyl-1,4-dihydroimidazole-4-carboxylate
SMILESC[C@@]1(c2ccccc2Br)NC=N[C@H]1C(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H21BrN2O2/c1-24(19-14-8-9-15-20(19)25)22(26-16-27-24)23(28)29-21(17-10-4-2-5-11-17)18-12-6-3-7-13-18/h2-16,21-22H,1H3,(H,26,27)/t22-,24-/m0/s1
InChIKeyILQYBCLLAZBYGD-UPVQGACJSA-N
XLogP5.00
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.35
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzhydryl (4R,5S)-5-methyl-5-phenyl-1,4-dihydroimidazole-4-carboxylate
CID 101879932
benzhydryl (4R,5R)-5-(2-bromophenyl)-1-diphenylphosphoryl-5-methyl-4H-imidazole-4-carboxylate
CID 135064668
benzhydryl (4R,5S)-5-(2-bromophenyl)-1-diphenylphosphoryl-5-methyl-4H-imidazole-4-carboxylate
CID 135064671
benzyl (4S,5R)-4,5-dimethyl-4-phenyl-1H-imidazole-5-carboxylate
CID 132576889

Frequently Asked Questions

What is the IUPAC name of benzhydryl (4R,5S)-5-(2-bromophenyl)-5-methyl-1,4-dihydroimidazole-4-carboxylate?
The IUPAC name of benzhydryl (4R,5S)-5-(2-bromophenyl)-5-methyl-1,4-dihydroimidazole-4-carboxylate (CID 134949617) is benzhydryl (4R,5S)-5-(2-bromophenyl)-5-methyl-1,4-dihydroimidazole-4-carboxylate.
What is the SMILES notation for benzhydryl (4R,5S)-5-(2-bromophenyl)-5-methyl-1,4-dihydroimidazole-4-carboxylate?
The canonical SMILES for benzhydryl (4R,5S)-5-(2-bromophenyl)-5-methyl-1,4-dihydroimidazole-4-carboxylate is C[C@@]1(c2ccccc2Br)NC=N[C@H]1C(=O)OC(c1ccccc1)c1ccccc1.
What is the InChIKey of benzhydryl (4R,5S)-5-(2-bromophenyl)-5-methyl-1,4-dihydroimidazole-4-carboxylate?
The InChIKey is ILQYBCLLAZBYGD-UPVQGACJSA-N. The full InChI is InChI=1S/C24H21BrN2O2/c1-24(19-14-8-9-15-20(19)25)22(26-16-27-24)23(28)29-21(17-10-4-2-5-11-17)18-12-6-3-7-13-18/h2-16,21-22H,1H3,(H,26,27)/t22-,24-/m0/s1.
What are the key properties of benzhydryl (4R,5S)-5-(2-bromophenyl)-5-methyl-1,4-dihydroimidazole-4-carboxylate?
benzhydryl (4R,5S)-5-(2-bromophenyl)-5-methyl-1,4-dihydroimidazole-4-carboxylate has a molecular weight of 449.35 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (4R,5S)-5-(2-bromophenyl)-5-methyl-1,4-dihydroimidazole-4-carboxylate is sourced from PubChem (CID 134949617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).