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

C31H28N2O2 — CID 25231810

IUPACethyl (4S,5S)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate
SMILESCCOC(=O)[C@@]1(c2ccccc2)N=C(c2ccccc2)N(Cc2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C31H28N2O2/c1-2-35-30(34)31(27-21-13-6-14-22-27)28(25-17-9-4-10-18-25)33(23-24-15-7-3-8-16-24)29(32-31)26-19-11-5-12-20-26/h3-22,28H,2,23H2,1H3/t28-,31-/m0/s1
InChIKeyPVUSNWSCRYFKFI-IZEXYCQBSA-N
MW460.58 g/mol
LogP6.15
Rot. Bonds7

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

ethyl (4S,5S)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate (PubChem CID 25231810) has the molecular formula C31H28N2O2 and a molecular weight of 460.58 g/mol. Its IUPAC name is ethyl (4S,5S)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S,5S)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate
PubChem CID25231810
Molecular FormulaC31H28N2O2
Molecular Weight460.58 g/mol
Exact Mass460.22
IUPAC Nameethyl (4S,5S)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate
SMILESCCOC(=O)[C@@]1(c2ccccc2)N=C(c2ccccc2)N(Cc2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C31H28N2O2/c1-2-35-30(34)31(27-21-13-6-14-22-27)28(25-17-9-4-10-18-25)33(23-24-15-7-3-8-16-24)29(32-31)26-19-11-5-12-20-26/h3-22,28H,2,23H2,1H3/t28-,31-/m0/s1
InChIKeyPVUSNWSCRYFKFI-IZEXYCQBSA-N
XLogP6.15
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 ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (4S,5S)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate?
The IUPAC name of ethyl (4S,5S)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate (CID 25231810) is ethyl (4S,5S)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate.
What is the SMILES notation for ethyl (4S,5S)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate?
The canonical SMILES for ethyl (4S,5S)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate is CCOC(=O)[C@@]1(c2ccccc2)N=C(c2ccccc2)N(Cc2ccccc2)[C@H]1c1ccccc1.
What is the InChIKey of ethyl (4S,5S)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate?
The InChIKey is PVUSNWSCRYFKFI-IZEXYCQBSA-N. The full InChI is InChI=1S/C31H28N2O2/c1-2-35-30(34)31(27-21-13-6-14-22-27)28(25-17-9-4-10-18-25)33(23-24-15-7-3-8-16-24)29(32-31)26-19-11-5-12-20-26/h3-22,28H,2,23H2,1H3/t28-,31-/m0/s1.
What are the key properties of ethyl (4S,5S)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate?
ethyl (4S,5S)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate has a molecular weight of 460.58 g/mol, XLogP of 6.15, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S,5S)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate is sourced from PubChem (CID 25231810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).