methyl 2-(2-trityl-1H-imidazol-5-yl)acetate

C25H22N2O2 — CID 70201624

IUPACmethyl 2-(2-trityl-1H-imidazol-5-yl)acetate
SMILESCOC(=O)Cc1cnc(C(c2ccccc2)(c2ccccc2)c2ccccc2)[nH]1
InChIInChI=1S/C25H22N2O2/c1-29-23(28)17-22-18-26-24(27-22)25(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-16,18H,17H2,1H3,(H,26,27)
InChIKeyOEHITEKLYZSPIL-UHFFFAOYSA-N
MW382.46 g/mol
LogP4.51
Rot. Bonds6

About methyl 2-(2-trityl-1H-imidazol-5-yl)acetate

methyl 2-(2-trityl-1H-imidazol-5-yl)acetate (PubChem CID 70201624) has the molecular formula C25H22N2O2 and a molecular weight of 382.46 g/mol. Its IUPAC name is methyl 2-(2-trityl-1H-imidazol-5-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(2-trityl-1H-imidazol-5-yl)acetate
PubChem CID70201624
Molecular FormulaC25H22N2O2
Molecular Weight382.46 g/mol
Exact Mass382.17
IUPAC Namemethyl 2-(2-trityl-1H-imidazol-5-yl)acetate
SMILESCOC(=O)Cc1cnc(C(c2ccccc2)(c2ccccc2)c2ccccc2)[nH]1
InChIInChI=1S/C25H22N2O2/c1-29-23(28)17-22-18-26-24(27-22)25(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-16,18H,17H2,1H3,(H,26,27)
InChIKeyOEHITEKLYZSPIL-UHFFFAOYSA-N
XLogP4.51
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 methyl 2-(2-trityl-1H-imidazol-5-yl)acetate?
The IUPAC name of methyl 2-(2-trityl-1H-imidazol-5-yl)acetate (CID 70201624) is methyl 2-(2-trityl-1H-imidazol-5-yl)acetate.
What is the SMILES notation for methyl 2-(2-trityl-1H-imidazol-5-yl)acetate?
The canonical SMILES for methyl 2-(2-trityl-1H-imidazol-5-yl)acetate is COC(=O)Cc1cnc(C(c2ccccc2)(c2ccccc2)c2ccccc2)[nH]1.
What is the InChIKey of methyl 2-(2-trityl-1H-imidazol-5-yl)acetate?
The InChIKey is OEHITEKLYZSPIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O2/c1-29-23(28)17-22-18-26-24(27-22)25(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-16,18H,17H2,1H3,(H,26,27).
What are the key properties of methyl 2-(2-trityl-1H-imidazol-5-yl)acetate?
methyl 2-(2-trityl-1H-imidazol-5-yl)acetate has a molecular weight of 382.46 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-trityl-1H-imidazol-5-yl)acetate is sourced from PubChem (CID 70201624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).