ethyl (4R,5R)-3-[(4-methylphenyl)methyl]-2,4,5-triphenyl-4H-imidazole-5-carboxylate

C32H30N2O2 — CID 44591609

IUPACethyl (4R,5R)-3-[(4-methylphenyl)methyl]-2,4,5-triphenyl-4H-imidazole-5-carboxylate
SMILESCCOC(=O)[C@]1(c2ccccc2)N=C(c2ccccc2)N(Cc2ccc(C)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C32H30N2O2/c1-3-36-31(35)32(28-17-11-6-12-18-28)29(26-13-7-4-8-14-26)34(23-25-21-19-24(2)20-22-25)30(33-32)27-15-9-5-10-16-27/h4-22,29H,3,23H2,1-2H3/t29-,32-/m1/s1
InChIKeyAVGGRABRPLEVRD-QLWXXVCSSA-N
MW474.60 g/mol
LogP6.46
Rot. Bonds7

About ethyl (4R,5R)-3-[(4-methylphenyl)methyl]-2,4,5-triphenyl-4H-imidazole-5-carboxylate

ethyl (4R,5R)-3-[(4-methylphenyl)methyl]-2,4,5-triphenyl-4H-imidazole-5-carboxylate (PubChem CID 44591609) has the molecular formula C32H30N2O2 and a molecular weight of 474.60 g/mol. Its IUPAC name is ethyl (4R,5R)-3-[(4-methylphenyl)methyl]-2,4,5-triphenyl-4H-imidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R,5R)-3-[(4-methylphenyl)methyl]-2,4,5-triphenyl-4H-imidazole-5-carboxylate
PubChem CID44591609
Molecular FormulaC32H30N2O2
Molecular Weight474.60 g/mol
Exact Mass474.23
IUPAC Nameethyl (4R,5R)-3-[(4-methylphenyl)methyl]-2,4,5-triphenyl-4H-imidazole-5-carboxylate
SMILESCCOC(=O)[C@]1(c2ccccc2)N=C(c2ccccc2)N(Cc2ccc(C)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C32H30N2O2/c1-3-36-31(35)32(28-17-11-6-12-18-28)29(26-13-7-4-8-14-26)34(23-25-21-19-24(2)20-22-25)30(33-32)27-15-9-5-10-16-27/h4-22,29H,3,23H2,1-2H3/t29-,32-/m1/s1
InChIKeyAVGGRABRPLEVRD-QLWXXVCSSA-N
XLogP6.46
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.60
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (4R,5R)-3-[(4-methylphenyl)methyl]-2,4,5-triphenyl-4H-imidazole-5-carboxylate?
The IUPAC name of ethyl (4R,5R)-3-[(4-methylphenyl)methyl]-2,4,5-triphenyl-4H-imidazole-5-carboxylate (CID 44591609) is ethyl (4R,5R)-3-[(4-methylphenyl)methyl]-2,4,5-triphenyl-4H-imidazole-5-carboxylate.
What is the SMILES notation for ethyl (4R,5R)-3-[(4-methylphenyl)methyl]-2,4,5-triphenyl-4H-imidazole-5-carboxylate?
The canonical SMILES for ethyl (4R,5R)-3-[(4-methylphenyl)methyl]-2,4,5-triphenyl-4H-imidazole-5-carboxylate is CCOC(=O)[C@]1(c2ccccc2)N=C(c2ccccc2)N(Cc2ccc(C)cc2)[C@@H]1c1ccccc1.
What is the InChIKey of ethyl (4R,5R)-3-[(4-methylphenyl)methyl]-2,4,5-triphenyl-4H-imidazole-5-carboxylate?
The InChIKey is AVGGRABRPLEVRD-QLWXXVCSSA-N. The full InChI is InChI=1S/C32H30N2O2/c1-3-36-31(35)32(28-17-11-6-12-18-28)29(26-13-7-4-8-14-26)34(23-25-21-19-24(2)20-22-25)30(33-32)27-15-9-5-10-16-27/h4-22,29H,3,23H2,1-2H3/t29-,32-/m1/s1.
What are the key properties of ethyl (4R,5R)-3-[(4-methylphenyl)methyl]-2,4,5-triphenyl-4H-imidazole-5-carboxylate?
ethyl (4R,5R)-3-[(4-methylphenyl)methyl]-2,4,5-triphenyl-4H-imidazole-5-carboxylate has a molecular weight of 474.60 g/mol, XLogP of 6.46, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,5R)-3-[(4-methylphenyl)methyl]-2,4,5-triphenyl-4H-imidazole-5-carboxylate is sourced from PubChem (CID 44591609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).