4-(diethoxyphosphorylmethyl)-1-tritylimidazole

C27H29N2O3P — CID 2763175

IUPAC4-(diethoxyphosphorylmethyl)-1-tritylimidazole
SMILESCCOP(=O)(Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)OCC
InChIInChI=1S/C27H29N2O3P/c1-3-31-33(30,32-4-2)21-26-20-29(22-28-26)27(23-14-8-5-9-15-23,24-16-10-6-11-17-24)25-18-12-7-13-19-25/h5-20,22H,3-4,21H2,1-2H3
InChIKeyFNSMDCRPGWSMDB-UHFFFAOYSA-N
MW460.51 g/mol
LogP6.49
Rot. Bonds10

About 4-(diethoxyphosphorylmethyl)-1-tritylimidazole

4-(diethoxyphosphorylmethyl)-1-tritylimidazole (PubChem CID 2763175) has the molecular formula C27H29N2O3P and a molecular weight of 460.51 g/mol. Its IUPAC name is 4-(diethoxyphosphorylmethyl)-1-tritylimidazole.

Molecular Properties

Compound Name4-(diethoxyphosphorylmethyl)-1-tritylimidazole
PubChem CID2763175
Molecular FormulaC27H29N2O3P
Molecular Weight460.51 g/mol
Exact Mass460.19
IUPAC Name4-(diethoxyphosphorylmethyl)-1-tritylimidazole
SMILESCCOP(=O)(Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)OCC
InChIInChI=1S/C27H29N2O3P/c1-3-31-33(30,32-4-2)21-26-20-29(22-28-26)27(23-14-8-5-9-15-23,24-16-10-6-11-17-24)25-18-12-7-13-19-25/h5-20,22H,3-4,21H2,1-2H3
InChIKeyFNSMDCRPGWSMDB-UHFFFAOYSA-N
XLogP6.49
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.51
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(diethoxyphosphorylmethyl)-1-tritylimidazole 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 4-(diethoxyphosphorylmethyl)-1-tritylimidazole?
The IUPAC name of 4-(diethoxyphosphorylmethyl)-1-tritylimidazole (CID 2763175) is 4-(diethoxyphosphorylmethyl)-1-tritylimidazole.
What is the SMILES notation for 4-(diethoxyphosphorylmethyl)-1-tritylimidazole?
The canonical SMILES for 4-(diethoxyphosphorylmethyl)-1-tritylimidazole is CCOP(=O)(Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)OCC.
What is the InChIKey of 4-(diethoxyphosphorylmethyl)-1-tritylimidazole?
The InChIKey is FNSMDCRPGWSMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N2O3P/c1-3-31-33(30,32-4-2)21-26-20-29(22-28-26)27(23-14-8-5-9-15-23,24-16-10-6-11-17-24)25-18-12-7-13-19-25/h5-20,22H,3-4,21H2,1-2H3.
What are the key properties of 4-(diethoxyphosphorylmethyl)-1-tritylimidazole?
4-(diethoxyphosphorylmethyl)-1-tritylimidazole has a molecular weight of 460.51 g/mol, XLogP of 6.49, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethoxyphosphorylmethyl)-1-tritylimidazole is sourced from PubChem (CID 2763175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).