[(4-cyano-3-fluorophenyl)-(1-tritylimidazol-4-yl)methyl] acetate

C32H24FN3O2 — CID 11016583

IUPAC[(4-cyano-3-fluorophenyl)-(1-tritylimidazol-4-yl)methyl] acetate
SMILESCC(=O)OC(c1ccc(C#N)c(F)c1)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C32H24FN3O2/c1-23(37)38-31(24-17-18-25(20-34)29(33)19-24)30-21-36(22-35-30)32(26-11-5-2-6-12-26,27-13-7-3-8-14-27)28-15-9-4-10-16-28/h2-19,21-22,31H,1H3
InChIKeyRUXCWOXPRLOLKM-UHFFFAOYSA-N
MW501.56 g/mol
LogP6.39
Rot. Bonds7

About [(4-cyano-3-fluorophenyl)-(1-tritylimidazol-4-yl)methyl] acetate

[(4-cyano-3-fluorophenyl)-(1-tritylimidazol-4-yl)methyl] acetate (PubChem CID 11016583) has the molecular formula C32H24FN3O2 and a molecular weight of 501.56 g/mol. Its IUPAC name is [(4-cyano-3-fluorophenyl)-(1-tritylimidazol-4-yl)methyl] acetate.

Molecular Properties

Compound Name[(4-cyano-3-fluorophenyl)-(1-tritylimidazol-4-yl)methyl] acetate
PubChem CID11016583
Molecular FormulaC32H24FN3O2
Molecular Weight501.56 g/mol
Exact Mass501.19
IUPAC Name[(4-cyano-3-fluorophenyl)-(1-tritylimidazol-4-yl)methyl] acetate
SMILESCC(=O)OC(c1ccc(C#N)c(F)c1)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C32H24FN3O2/c1-23(37)38-31(24-17-18-25(20-34)29(33)19-24)30-21-36(22-35-30)32(26-11-5-2-6-12-26,27-13-7-3-8-14-27)28-15-9-4-10-16-28/h2-19,21-22,31H,1H3
InChIKeyRUXCWOXPRLOLKM-UHFFFAOYSA-N
XLogP6.39
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.56
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [(4-cyano-3-fluorophenyl)-(1-tritylimidazol-4-yl)methyl] acetate?
The IUPAC name of [(4-cyano-3-fluorophenyl)-(1-tritylimidazol-4-yl)methyl] acetate (CID 11016583) is [(4-cyano-3-fluorophenyl)-(1-tritylimidazol-4-yl)methyl] acetate.
What is the SMILES notation for [(4-cyano-3-fluorophenyl)-(1-tritylimidazol-4-yl)methyl] acetate?
The canonical SMILES for [(4-cyano-3-fluorophenyl)-(1-tritylimidazol-4-yl)methyl] acetate is CC(=O)OC(c1ccc(C#N)c(F)c1)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.
What is the InChIKey of [(4-cyano-3-fluorophenyl)-(1-tritylimidazol-4-yl)methyl] acetate?
The InChIKey is RUXCWOXPRLOLKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24FN3O2/c1-23(37)38-31(24-17-18-25(20-34)29(33)19-24)30-21-36(22-35-30)32(26-11-5-2-6-12-26,27-13-7-3-8-14-27)28-15-9-4-10-16-28/h2-19,21-22,31H,1H3.
What are the key properties of [(4-cyano-3-fluorophenyl)-(1-tritylimidazol-4-yl)methyl] acetate?
[(4-cyano-3-fluorophenyl)-(1-tritylimidazol-4-yl)methyl] acetate has a molecular weight of 501.56 g/mol, XLogP of 6.39, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-cyano-3-fluorophenyl)-(1-tritylimidazol-4-yl)methyl] acetate is sourced from PubChem (CID 11016583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).