benzyl (4R,5R)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate

C36H30N2O2 — CID 25231640

IUPACbenzyl (4R,5R)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate
SMILESO=C(OCc1ccccc1)[C@]1(c2ccccc2)N=C(c2ccccc2)N(Cc2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C36H30N2O2/c39-35(40-27-29-18-8-2-9-19-29)36(32-24-14-5-15-25-32)33(30-20-10-3-11-21-30)38(26-28-16-6-1-7-17-28)34(37-36)31-22-12-4-13-23-31/h1-25,33H,26-27H2/t33-,36-/m1/s1
InChIKeyFUKKFMWPMLTLFH-YYFXGUOYSA-N
MW522.65 g/mol
LogP7.33
Rot. Bonds8

About benzyl (4R,5R)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate

benzyl (4R,5R)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate (PubChem CID 25231640) has the molecular formula C36H30N2O2 and a molecular weight of 522.65 g/mol. Its IUPAC name is benzyl (4R,5R)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate.

Molecular Properties

Compound Namebenzyl (4R,5R)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate
PubChem CID25231640
Molecular FormulaC36H30N2O2
Molecular Weight522.65 g/mol
Exact Mass522.23
IUPAC Namebenzyl (4R,5R)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate
SMILESO=C(OCc1ccccc1)[C@]1(c2ccccc2)N=C(c2ccccc2)N(Cc2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C36H30N2O2/c39-35(40-27-29-18-8-2-9-19-29)36(32-24-14-5-15-25-32)33(30-20-10-3-11-21-30)38(26-28-16-6-1-7-17-28)34(37-36)31-22-12-4-13-23-31/h1-25,33H,26-27H2/t33-,36-/m1/s1
InChIKeyFUKKFMWPMLTLFH-YYFXGUOYSA-N
XLogP7.33
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.65
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl (4R,5R)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate?
The IUPAC name of benzyl (4R,5R)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate (CID 25231640) is benzyl (4R,5R)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate.
What is the SMILES notation for benzyl (4R,5R)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate?
The canonical SMILES for benzyl (4R,5R)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate is O=C(OCc1ccccc1)[C@]1(c2ccccc2)N=C(c2ccccc2)N(Cc2ccccc2)[C@@H]1c1ccccc1.
What is the InChIKey of benzyl (4R,5R)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate?
The InChIKey is FUKKFMWPMLTLFH-YYFXGUOYSA-N. The full InChI is InChI=1S/C36H30N2O2/c39-35(40-27-29-18-8-2-9-19-29)36(32-24-14-5-15-25-32)33(30-20-10-3-11-21-30)38(26-28-16-6-1-7-17-28)34(37-36)31-22-12-4-13-23-31/h1-25,33H,26-27H2/t33-,36-/m1/s1.
What are the key properties of benzyl (4R,5R)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate?
benzyl (4R,5R)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate has a molecular weight of 522.65 g/mol, XLogP of 7.33, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4R,5R)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate is sourced from PubChem (CID 25231640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).