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

C32H30N2O2 — CID 44591542

IUPACpropyl (4R,5R)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate
SMILESCCCOC(=O)[C@]1(c2ccccc2)N=C(c2ccccc2)N(Cc2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C32H30N2O2/c1-2-23-36-31(35)32(28-21-13-6-14-22-28)29(26-17-9-4-10-18-26)34(24-25-15-7-3-8-16-25)30(33-32)27-19-11-5-12-20-27/h3-22,29H,2,23-24H2,1H3/t29-,32-/m1/s1
InChIKeyPDAVEYZQVGGLQV-QLWXXVCSSA-N
MW474.60 g/mol
LogP6.54
Rot. Bonds8

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

propyl (4R,5R)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate (PubChem CID 44591542) has the molecular formula C32H30N2O2 and a molecular weight of 474.60 g/mol. Its IUPAC name is propyl (4R,5R)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate.

Molecular Properties

Compound Namepropyl (4R,5R)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate
PubChem CID44591542
Molecular FormulaC32H30N2O2
Molecular Weight474.60 g/mol
Exact Mass474.23
IUPAC Namepropyl (4R,5R)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate
SMILESCCCOC(=O)[C@]1(c2ccccc2)N=C(c2ccccc2)N(Cc2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C32H30N2O2/c1-2-23-36-31(35)32(28-21-13-6-14-22-28)29(26-17-9-4-10-18-26)34(24-25-15-7-3-8-16-25)30(33-32)27-19-11-5-12-20-27/h3-22,29H,2,23-24H2,1H3/t29-,32-/m1/s1
InChIKeyPDAVEYZQVGGLQV-QLWXXVCSSA-N
XLogP6.54
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.60
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propyl (4R,5R)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate?
The IUPAC name of propyl (4R,5R)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate (CID 44591542) is propyl (4R,5R)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate.
What is the SMILES notation for propyl (4R,5R)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate?
The canonical SMILES for propyl (4R,5R)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate is CCCOC(=O)[C@]1(c2ccccc2)N=C(c2ccccc2)N(Cc2ccccc2)[C@@H]1c1ccccc1.
What is the InChIKey of propyl (4R,5R)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate?
The InChIKey is PDAVEYZQVGGLQV-QLWXXVCSSA-N. The full InChI is InChI=1S/C32H30N2O2/c1-2-23-36-31(35)32(28-21-13-6-14-22-28)29(26-17-9-4-10-18-26)34(24-25-15-7-3-8-16-25)30(33-32)27-19-11-5-12-20-27/h3-22,29H,2,23-24H2,1H3/t29-,32-/m1/s1.
What are the key properties of propyl (4R,5R)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate?
propyl (4R,5R)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate has a molecular weight of 474.60 g/mol, XLogP of 6.54, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (4R,5R)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate is sourced from PubChem (CID 44591542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).