ethyl (4R,5R)-3-benzyl-4-(4-cyanophenyl)-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate

C33H29N3O3 — CID 71762099

IUPACethyl (4R,5R)-3-benzyl-4-(4-cyanophenyl)-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate
SMILESCCOC(=O)[C@]1(c2ccccc2)N=C(c2ccc(OC)cc2)N(Cc2ccccc2)[C@@H]1c1ccc(C#N)cc1
InChIInChI=1S/C33H29N3O3/c1-3-39-32(37)33(28-12-8-5-9-13-28)30(26-16-14-24(22-34)15-17-26)36(23-25-10-6-4-7-11-25)31(35-33)27-18-20-29(38-2)21-19-27/h4-21,30H,3,23H2,1-2H3/t30-,33-/m1/s1
InChIKeyFYFSVKPWVWBUMZ-LXANVCGNSA-N
MW515.61 g/mol
LogP6.03
Rot. Bonds8

About ethyl (4R,5R)-3-benzyl-4-(4-cyanophenyl)-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate

ethyl (4R,5R)-3-benzyl-4-(4-cyanophenyl)-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate (PubChem CID 71762099) has the molecular formula C33H29N3O3 and a molecular weight of 515.61 g/mol. Its IUPAC name is ethyl (4R,5R)-3-benzyl-4-(4-cyanophenyl)-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R,5R)-3-benzyl-4-(4-cyanophenyl)-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate
PubChem CID71762099
Molecular FormulaC33H29N3O3
Molecular Weight515.61 g/mol
Exact Mass515.22
IUPAC Nameethyl (4R,5R)-3-benzyl-4-(4-cyanophenyl)-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate
SMILESCCOC(=O)[C@]1(c2ccccc2)N=C(c2ccc(OC)cc2)N(Cc2ccccc2)[C@@H]1c1ccc(C#N)cc1
InChIInChI=1S/C33H29N3O3/c1-3-39-32(37)33(28-12-8-5-9-13-28)30(26-16-14-24(22-34)15-17-26)36(23-25-10-6-4-7-11-25)31(35-33)27-18-20-29(38-2)21-19-27/h4-21,30H,3,23H2,1-2H3/t30-,33-/m1/s1
InChIKeyFYFSVKPWVWBUMZ-LXANVCGNSA-N
XLogP6.03
TPSA74.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.61
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (4R,5R)-3-benzyl-4-(4-cyanophenyl)-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate?
The IUPAC name of ethyl (4R,5R)-3-benzyl-4-(4-cyanophenyl)-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate (CID 71762099) is ethyl (4R,5R)-3-benzyl-4-(4-cyanophenyl)-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate.
What is the SMILES notation for ethyl (4R,5R)-3-benzyl-4-(4-cyanophenyl)-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate?
The canonical SMILES for ethyl (4R,5R)-3-benzyl-4-(4-cyanophenyl)-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate is CCOC(=O)[C@]1(c2ccccc2)N=C(c2ccc(OC)cc2)N(Cc2ccccc2)[C@@H]1c1ccc(C#N)cc1.
What is the InChIKey of ethyl (4R,5R)-3-benzyl-4-(4-cyanophenyl)-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate?
The InChIKey is FYFSVKPWVWBUMZ-LXANVCGNSA-N. The full InChI is InChI=1S/C33H29N3O3/c1-3-39-32(37)33(28-12-8-5-9-13-28)30(26-16-14-24(22-34)15-17-26)36(23-25-10-6-4-7-11-25)31(35-33)27-18-20-29(38-2)21-19-27/h4-21,30H,3,23H2,1-2H3/t30-,33-/m1/s1.
What are the key properties of ethyl (4R,5R)-3-benzyl-4-(4-cyanophenyl)-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate?
ethyl (4R,5R)-3-benzyl-4-(4-cyanophenyl)-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate has a molecular weight of 515.61 g/mol, XLogP of 6.03, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,5R)-3-benzyl-4-(4-cyanophenyl)-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate is sourced from PubChem (CID 71762099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).