diethyl 3-(2,5-diphenylphenyl)-4H-imidazole-5,5-dicarboxylate

C27H26N2O4 — CID 174717694

IUPACdiethyl 3-(2,5-diphenylphenyl)-4H-imidazole-5,5-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CN(c2cc(-c3ccccc3)ccc2-c2ccccc2)C=N1
InChIInChI=1S/C27H26N2O4/c1-3-32-25(30)27(26(31)33-4-2)18-29(19-28-27)24-17-22(20-11-7-5-8-12-20)15-16-23(24)21-13-9-6-10-14-21/h5-17,19H,3-4,18H2,1-2H3
InChIKeyNFQNBLMRPPJMOB-UHFFFAOYSA-N
MW442.52 g/mol
LogP4.73
Rot. Bonds7

About diethyl 3-(2,5-diphenylphenyl)-4H-imidazole-5,5-dicarboxylate

diethyl 3-(2,5-diphenylphenyl)-4H-imidazole-5,5-dicarboxylate (PubChem CID 174717694) has the molecular formula C27H26N2O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is diethyl 3-(2,5-diphenylphenyl)-4H-imidazole-5,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-(2,5-diphenylphenyl)-4H-imidazole-5,5-dicarboxylate
PubChem CID174717694
Molecular FormulaC27H26N2O4
Molecular Weight442.52 g/mol
Exact Mass442.19
IUPAC Namediethyl 3-(2,5-diphenylphenyl)-4H-imidazole-5,5-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CN(c2cc(-c3ccccc3)ccc2-c2ccccc2)C=N1
InChIInChI=1S/C27H26N2O4/c1-3-32-25(30)27(26(31)33-4-2)18-29(19-28-27)24-17-22(20-11-7-5-8-12-20)15-16-23(24)21-13-9-6-10-14-21/h5-17,19H,3-4,18H2,1-2H3
InChIKeyNFQNBLMRPPJMOB-UHFFFAOYSA-N
XLogP4.73
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 3-(2,5-diphenylphenyl)-4H-imidazole-5,5-dicarboxylate?
The IUPAC name of diethyl 3-(2,5-diphenylphenyl)-4H-imidazole-5,5-dicarboxylate (CID 174717694) is diethyl 3-(2,5-diphenylphenyl)-4H-imidazole-5,5-dicarboxylate.
What is the SMILES notation for diethyl 3-(2,5-diphenylphenyl)-4H-imidazole-5,5-dicarboxylate?
The canonical SMILES for diethyl 3-(2,5-diphenylphenyl)-4H-imidazole-5,5-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CN(c2cc(-c3ccccc3)ccc2-c2ccccc2)C=N1.
What is the InChIKey of diethyl 3-(2,5-diphenylphenyl)-4H-imidazole-5,5-dicarboxylate?
The InChIKey is NFQNBLMRPPJMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O4/c1-3-32-25(30)27(26(31)33-4-2)18-29(19-28-27)24-17-22(20-11-7-5-8-12-20)15-16-23(24)21-13-9-6-10-14-21/h5-17,19H,3-4,18H2,1-2H3.
What are the key properties of diethyl 3-(2,5-diphenylphenyl)-4H-imidazole-5,5-dicarboxylate?
diethyl 3-(2,5-diphenylphenyl)-4H-imidazole-5,5-dicarboxylate has a molecular weight of 442.52 g/mol, XLogP of 4.73, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-(2,5-diphenylphenyl)-4H-imidazole-5,5-dicarboxylate is sourced from PubChem (CID 174717694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).