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

C31H28N2O3 — CID 71761639

IUPAC2-hydroxyethyl (4R,5R)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate
SMILESO=C(OCCO)[C@]1(c2ccccc2)N=C(c2ccccc2)N(Cc2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C31H28N2O3/c34-21-22-36-30(35)31(27-19-11-4-12-20-27)28(25-15-7-2-8-16-25)33(23-24-13-5-1-6-14-24)29(32-31)26-17-9-3-10-18-26/h1-20,28,34H,21-23H2/t28-,31-/m1/s1
InChIKeyYVHVFXSZWBJQIV-GRKNLSHJSA-N
MW476.58 g/mol
LogP5.12
Rot. Bonds8

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

2-hydroxyethyl (4R,5R)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate (PubChem CID 71761639) has the molecular formula C31H28N2O3 and a molecular weight of 476.58 g/mol. Its IUPAC name is 2-hydroxyethyl (4R,5R)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate.

Molecular Properties

Compound Name2-hydroxyethyl (4R,5R)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate
PubChem CID71761639
Molecular FormulaC31H28N2O3
Molecular Weight476.58 g/mol
Exact Mass476.21
IUPAC Name2-hydroxyethyl (4R,5R)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate
SMILESO=C(OCCO)[C@]1(c2ccccc2)N=C(c2ccccc2)N(Cc2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C31H28N2O3/c34-21-22-36-30(35)31(27-19-11-4-12-20-27)28(25-15-7-2-8-16-25)33(23-24-13-5-1-6-14-24)29(32-31)26-17-9-3-10-18-26/h1-20,28,34H,21-23H2/t28-,31-/m1/s1
InChIKeyYVHVFXSZWBJQIV-GRKNLSHJSA-N
XLogP5.12
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.58
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl (4R,5R)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate?
The IUPAC name of 2-hydroxyethyl (4R,5R)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate (CID 71761639) is 2-hydroxyethyl (4R,5R)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate.
What is the SMILES notation for 2-hydroxyethyl (4R,5R)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate?
The canonical SMILES for 2-hydroxyethyl (4R,5R)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate is O=C(OCCO)[C@]1(c2ccccc2)N=C(c2ccccc2)N(Cc2ccccc2)[C@@H]1c1ccccc1.
What is the InChIKey of 2-hydroxyethyl (4R,5R)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate?
The InChIKey is YVHVFXSZWBJQIV-GRKNLSHJSA-N. The full InChI is InChI=1S/C31H28N2O3/c34-21-22-36-30(35)31(27-19-11-4-12-20-27)28(25-15-7-2-8-16-25)33(23-24-13-5-1-6-14-24)29(32-31)26-17-9-3-10-18-26/h1-20,28,34H,21-23H2/t28-,31-/m1/s1.
What are the key properties of 2-hydroxyethyl (4R,5R)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate?
2-hydroxyethyl (4R,5R)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate has a molecular weight of 476.58 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl (4R,5R)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate is sourced from PubChem (CID 71761639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).