ethyl 4-(1-tritylimidazol-4-yl)butanoate

C28H28N2O2 — CID 11568047

IUPACethyl 4-(1-tritylimidazol-4-yl)butanoate
SMILESCCOC(=O)CCCc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C28H28N2O2/c1-2-32-27(31)20-12-19-26-21-30(22-29-26)28(23-13-6-3-7-14-23,24-15-8-4-9-16-24)25-17-10-5-11-18-25/h3-11,13-18,21-22H,2,12,19-20H2,1H3
InChIKeyZCJWUALROCNBGI-UHFFFAOYSA-N
MW424.54 g/mol
LogP5.61
Rot. Bonds9

About ethyl 4-(1-tritylimidazol-4-yl)butanoate

ethyl 4-(1-tritylimidazol-4-yl)butanoate (PubChem CID 11568047) has the molecular formula C28H28N2O2 and a molecular weight of 424.54 g/mol. Its IUPAC name is ethyl 4-(1-tritylimidazol-4-yl)butanoate.

Molecular Properties

Compound Nameethyl 4-(1-tritylimidazol-4-yl)butanoate
PubChem CID11568047
Molecular FormulaC28H28N2O2
Molecular Weight424.54 g/mol
Exact Mass424.22
IUPAC Nameethyl 4-(1-tritylimidazol-4-yl)butanoate
SMILESCCOC(=O)CCCc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C28H28N2O2/c1-2-32-27(31)20-12-19-26-21-30(22-29-26)28(23-13-6-3-7-14-23,24-15-8-4-9-16-24)25-17-10-5-11-18-25/h3-11,13-18,21-22H,2,12,19-20H2,1H3
InChIKeyZCJWUALROCNBGI-UHFFFAOYSA-N
XLogP5.61
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.54
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 4-(1-tritylimidazol-4-yl)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1-tritylimidazol-4-yl)butanoate?
The IUPAC name of ethyl 4-(1-tritylimidazol-4-yl)butanoate (CID 11568047) is ethyl 4-(1-tritylimidazol-4-yl)butanoate.
What is the SMILES notation for ethyl 4-(1-tritylimidazol-4-yl)butanoate?
The canonical SMILES for ethyl 4-(1-tritylimidazol-4-yl)butanoate is CCOC(=O)CCCc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.
What is the InChIKey of ethyl 4-(1-tritylimidazol-4-yl)butanoate?
The InChIKey is ZCJWUALROCNBGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O2/c1-2-32-27(31)20-12-19-26-21-30(22-29-26)28(23-13-6-3-7-14-23,24-15-8-4-9-16-24)25-17-10-5-11-18-25/h3-11,13-18,21-22H,2,12,19-20H2,1H3.
What are the key properties of ethyl 4-(1-tritylimidazol-4-yl)butanoate?
ethyl 4-(1-tritylimidazol-4-yl)butanoate has a molecular weight of 424.54 g/mol, XLogP of 5.61, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1-tritylimidazol-4-yl)butanoate is sourced from PubChem (CID 11568047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).