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

C32H31N3O3 — CID 71762341

IUPACethyl (4R,5R)-4-(4-aminophenyl)-3-benzyl-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate
SMILESCCOC(=O)[C@]1(c2ccccc2)N=C(c2ccc(OC)cc2)N(Cc2ccccc2)[C@@H]1c1ccc(N)cc1
InChIInChI=1S/C32H31N3O3/c1-3-38-31(36)32(26-12-8-5-9-13-26)29(24-14-18-27(33)19-15-24)35(22-23-10-6-4-7-11-23)30(34-32)25-16-20-28(37-2)21-17-25/h4-21,29H,3,22,33H2,1-2H3/t29-,32-/m1/s1
InChIKeyGRDPKBMARHAYSD-QLWXXVCSSA-N
MW505.62 g/mol
LogP5.74
Rot. Bonds8

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

ethyl (4R,5R)-4-(4-aminophenyl)-3-benzyl-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate (PubChem CID 71762341) has the molecular formula C32H31N3O3 and a molecular weight of 505.62 g/mol. Its IUPAC name is ethyl (4R,5R)-4-(4-aminophenyl)-3-benzyl-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R,5R)-4-(4-aminophenyl)-3-benzyl-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate
PubChem CID71762341
Molecular FormulaC32H31N3O3
Molecular Weight505.62 g/mol
Exact Mass505.24
IUPAC Nameethyl (4R,5R)-4-(4-aminophenyl)-3-benzyl-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate
SMILESCCOC(=O)[C@]1(c2ccccc2)N=C(c2ccc(OC)cc2)N(Cc2ccccc2)[C@@H]1c1ccc(N)cc1
InChIInChI=1S/C32H31N3O3/c1-3-38-31(36)32(26-12-8-5-9-13-26)29(24-14-18-27(33)19-15-24)35(22-23-10-6-4-7-11-23)30(34-32)25-16-20-28(37-2)21-17-25/h4-21,29H,3,22,33H2,1-2H3/t29-,32-/m1/s1
InChIKeyGRDPKBMARHAYSD-QLWXXVCSSA-N
XLogP5.74
TPSA77.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.62
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (4R,5R)-4-(4-aminophenyl)-3-benzyl-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate?
The IUPAC name of ethyl (4R,5R)-4-(4-aminophenyl)-3-benzyl-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate (CID 71762341) is ethyl (4R,5R)-4-(4-aminophenyl)-3-benzyl-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate.
What is the SMILES notation for ethyl (4R,5R)-4-(4-aminophenyl)-3-benzyl-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate?
The canonical SMILES for ethyl (4R,5R)-4-(4-aminophenyl)-3-benzyl-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(N)cc1.
What is the InChIKey of ethyl (4R,5R)-4-(4-aminophenyl)-3-benzyl-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate?
The InChIKey is GRDPKBMARHAYSD-QLWXXVCSSA-N. The full InChI is InChI=1S/C32H31N3O3/c1-3-38-31(36)32(26-12-8-5-9-13-26)29(24-14-18-27(33)19-15-24)35(22-23-10-6-4-7-11-23)30(34-32)25-16-20-28(37-2)21-17-25/h4-21,29H,3,22,33H2,1-2H3/t29-,32-/m1/s1.
What are the key properties of ethyl (4R,5R)-4-(4-aminophenyl)-3-benzyl-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate?
ethyl (4R,5R)-4-(4-aminophenyl)-3-benzyl-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate has a molecular weight of 505.62 g/mol, XLogP of 5.74, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,5R)-4-(4-aminophenyl)-3-benzyl-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate is sourced from PubChem (CID 71762341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).