ethyl 1-tritylimidazole-4-carboxylate

C25H22N2O2 — CID 618225

IUPACethyl 1-tritylimidazole-4-carboxylate
SMILESCCOC(=O)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C25H22N2O2/c1-2-29-24(28)23-18-27(19-26-23)25(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-19H,2H2,1H3
InChIKeyKXDKACKOPKUCBU-UHFFFAOYSA-N
MW382.46 g/mol
LogP4.90
Rot. Bonds6

About ethyl 1-tritylimidazole-4-carboxylate

ethyl 1-tritylimidazole-4-carboxylate (PubChem CID 618225) has the molecular formula C25H22N2O2 and a molecular weight of 382.46 g/mol. Its IUPAC name is ethyl 1-tritylimidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-tritylimidazole-4-carboxylate
PubChem CID618225
Molecular FormulaC25H22N2O2
Molecular Weight382.46 g/mol
Exact Mass382.17
IUPAC Nameethyl 1-tritylimidazole-4-carboxylate
SMILESCCOC(=O)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C25H22N2O2/c1-2-29-24(28)23-18-27(19-26-23)25(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-19H,2H2,1H3
InChIKeyKXDKACKOPKUCBU-UHFFFAOYSA-N
XLogP4.90
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-tritylimidazole-4-carboxylate?
The IUPAC name of ethyl 1-tritylimidazole-4-carboxylate (CID 618225) is ethyl 1-tritylimidazole-4-carboxylate.
What is the SMILES notation for ethyl 1-tritylimidazole-4-carboxylate?
The canonical SMILES for ethyl 1-tritylimidazole-4-carboxylate is CCOC(=O)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.
What is the InChIKey of ethyl 1-tritylimidazole-4-carboxylate?
The InChIKey is KXDKACKOPKUCBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O2/c1-2-29-24(28)23-18-27(19-26-23)25(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-19H,2H2,1H3.
What are the key properties of ethyl 1-tritylimidazole-4-carboxylate?
ethyl 1-tritylimidazole-4-carboxylate has a molecular weight of 382.46 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-tritylimidazole-4-carboxylate is sourced from PubChem (CID 618225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).