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

C30H26N2O2 — CID 25231639

IUPACmethyl (4R,5R)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate
SMILESCOC(=O)[C@]1(c2ccccc2)N=C(c2ccccc2)N(Cc2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C30H26N2O2/c1-34-29(33)30(26-20-12-5-13-21-26)27(24-16-8-3-9-17-24)32(22-23-14-6-2-7-15-23)28(31-30)25-18-10-4-11-19-25/h2-21,27H,22H2,1H3/t27-,30-/m1/s1
InChIKeyQZSHRWUWIWPXJR-POURPWNDSA-N
MW446.55 g/mol
LogP5.76
Rot. Bonds6

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

methyl (4R,5R)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate (PubChem CID 25231639) has the molecular formula C30H26N2O2 and a molecular weight of 446.55 g/mol. Its IUPAC name is methyl (4R,5R)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl (4R,5R)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate
PubChem CID25231639
Molecular FormulaC30H26N2O2
Molecular Weight446.55 g/mol
Exact Mass446.20
IUPAC Namemethyl (4R,5R)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate
SMILESCOC(=O)[C@]1(c2ccccc2)N=C(c2ccccc2)N(Cc2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C30H26N2O2/c1-34-29(33)30(26-20-12-5-13-21-26)27(24-16-8-3-9-17-24)32(22-23-14-6-2-7-15-23)28(31-30)25-18-10-4-11-19-25/h2-21,27H,22H2,1H3/t27-,30-/m1/s1
InChIKeyQZSHRWUWIWPXJR-POURPWNDSA-N
XLogP5.76
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.55
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (4R,5R)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (4R,5R)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate?
The IUPAC name of methyl (4R,5R)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate (CID 25231639) is methyl (4R,5R)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate.
What is the SMILES notation for methyl (4R,5R)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate?
The canonical SMILES for methyl (4R,5R)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate is COC(=O)[C@]1(c2ccccc2)N=C(c2ccccc2)N(Cc2ccccc2)[C@@H]1c1ccccc1.
What is the InChIKey of methyl (4R,5R)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate?
The InChIKey is QZSHRWUWIWPXJR-POURPWNDSA-N. The full InChI is InChI=1S/C30H26N2O2/c1-34-29(33)30(26-20-12-5-13-21-26)27(24-16-8-3-9-17-24)32(22-23-14-6-2-7-15-23)28(31-30)25-18-10-4-11-19-25/h2-21,27H,22H2,1H3/t27-,30-/m1/s1.
What are the key properties of methyl (4R,5R)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate?
methyl (4R,5R)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate has a molecular weight of 446.55 g/mol, XLogP of 5.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,5R)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate is sourced from PubChem (CID 25231639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).