methyl (4R,5R)-3,5-dibenzyl-2,4-diphenyl-4H-imidazole-5-carboxylate

C31H28N2O2 — CID 44591523

IUPACmethyl (4R,5R)-3,5-dibenzyl-2,4-diphenyl-4H-imidazole-5-carboxylate
SMILESCOC(=O)[C@]1(Cc2ccccc2)N=C(c2ccccc2)N(Cc2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C31H28N2O2/c1-35-30(34)31(22-24-14-6-2-7-15-24)28(26-18-10-4-11-19-26)33(23-25-16-8-3-9-17-25)29(32-31)27-20-12-5-13-21-27/h2-21,28H,22-23H2,1H3/t28-,31-/m1/s1
InChIKeyMZXCHJABTVFYKX-GRKNLSHJSA-N
MW460.58 g/mol
LogP5.84
Rot. Bonds7

About methyl (4R,5R)-3,5-dibenzyl-2,4-diphenyl-4H-imidazole-5-carboxylate

methyl (4R,5R)-3,5-dibenzyl-2,4-diphenyl-4H-imidazole-5-carboxylate (PubChem CID 44591523) has the molecular formula C31H28N2O2 and a molecular weight of 460.58 g/mol. Its IUPAC name is methyl (4R,5R)-3,5-dibenzyl-2,4-diphenyl-4H-imidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl (4R,5R)-3,5-dibenzyl-2,4-diphenyl-4H-imidazole-5-carboxylate
PubChem CID44591523
Molecular FormulaC31H28N2O2
Molecular Weight460.58 g/mol
Exact Mass460.22
IUPAC Namemethyl (4R,5R)-3,5-dibenzyl-2,4-diphenyl-4H-imidazole-5-carboxylate
SMILESCOC(=O)[C@]1(Cc2ccccc2)N=C(c2ccccc2)N(Cc2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C31H28N2O2/c1-35-30(34)31(22-24-14-6-2-7-15-24)28(26-18-10-4-11-19-26)33(23-25-16-8-3-9-17-25)29(32-31)27-20-12-5-13-21-27/h2-21,28H,22-23H2,1H3/t28-,31-/m1/s1
InChIKeyMZXCHJABTVFYKX-GRKNLSHJSA-N
XLogP5.84
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.58
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (4R,5R)-3,5-dibenzyl-2,4-diphenyl-4H-imidazole-5-carboxylate?
The IUPAC name of methyl (4R,5R)-3,5-dibenzyl-2,4-diphenyl-4H-imidazole-5-carboxylate (CID 44591523) is methyl (4R,5R)-3,5-dibenzyl-2,4-diphenyl-4H-imidazole-5-carboxylate.
What is the SMILES notation for methyl (4R,5R)-3,5-dibenzyl-2,4-diphenyl-4H-imidazole-5-carboxylate?
The canonical SMILES for methyl (4R,5R)-3,5-dibenzyl-2,4-diphenyl-4H-imidazole-5-carboxylate is COC(=O)[C@]1(Cc2ccccc2)N=C(c2ccccc2)N(Cc2ccccc2)[C@@H]1c1ccccc1.
What is the InChIKey of methyl (4R,5R)-3,5-dibenzyl-2,4-diphenyl-4H-imidazole-5-carboxylate?
The InChIKey is MZXCHJABTVFYKX-GRKNLSHJSA-N. The full InChI is InChI=1S/C31H28N2O2/c1-35-30(34)31(22-24-14-6-2-7-15-24)28(26-18-10-4-11-19-26)33(23-25-16-8-3-9-17-25)29(32-31)27-20-12-5-13-21-27/h2-21,28H,22-23H2,1H3/t28-,31-/m1/s1.
What are the key properties of methyl (4R,5R)-3,5-dibenzyl-2,4-diphenyl-4H-imidazole-5-carboxylate?
methyl (4R,5R)-3,5-dibenzyl-2,4-diphenyl-4H-imidazole-5-carboxylate has a molecular weight of 460.58 g/mol, XLogP of 5.84, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,5R)-3,5-dibenzyl-2,4-diphenyl-4H-imidazole-5-carboxylate is sourced from PubChem (CID 44591523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).