methyl 4-[[2-(trichloromethyl)imidazol-1-yl]methyl]benzoate

C13H11Cl3N2O2 — CID 82561237

IUPACmethyl 4-[[2-(trichloromethyl)imidazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2ccnc2C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C13H11Cl3N2O2/c1-20-11(19)10-4-2-9(3-5-10)8-18-7-6-17-12(18)13(14,15)16/h2-7H,8H2,1H3
InChIKeyILQTZIWAAVCZHG-UHFFFAOYSA-N
MW333.60 g/mol
LogP3.54
Rot. Bonds3

About methyl 4-[[2-(trichloromethyl)imidazol-1-yl]methyl]benzoate

methyl 4-[[2-(trichloromethyl)imidazol-1-yl]methyl]benzoate (PubChem CID 82561237) has the molecular formula C13H11Cl3N2O2 and a molecular weight of 333.60 g/mol. Its IUPAC name is methyl 4-[[2-(trichloromethyl)imidazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(trichloromethyl)imidazol-1-yl]methyl]benzoate
PubChem CID82561237
Molecular FormulaC13H11Cl3N2O2
Molecular Weight333.60 g/mol
Exact Mass331.99
IUPAC Namemethyl 4-[[2-(trichloromethyl)imidazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2ccnc2C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C13H11Cl3N2O2/c1-20-11(19)10-4-2-9(3-5-10)8-18-7-6-17-12(18)13(14,15)16/h2-7H,8H2,1H3
InChIKeyILQTZIWAAVCZHG-UHFFFAOYSA-N
XLogP3.54
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.60
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[[2-(2,3-dichlorophenyl)imidazol-1-yl]methyl]benzoate
CID 82561375
methyl 4-[[2-(ethylaminomethyl)imidazol-1-yl]methyl]benzoate
CID 62223550
4-[[2-(trichloromethyl)imidazol-1-yl]methyl]aniline
CID 82559214
methyl 4-[[2-[(2,4-difluorophenyl)methyl]imidazol-1-yl]methyl]benzoate
CID 82561071
methyl 4-[(2-oxo-1-pyridinyl)methyl]benzoate
CID 28833817
methyl 4-[(4-methyl-6-oxopyrimidin-1-yl)methyl]benzoate
CID 61224361
methyl 4-(1,2,4-triazol-4-ylmethyl)benzoate
CID 56737284
methyl 4-chloro-3-[[4-[(2-methylimidazol-1-yl)methyl]benzoyl]amino]benzoate
CID 43925127
methyl 4-(azocan-1-ylmethyl)benzoate
CID 28829596
methyl 4-[[3-[(R)-methylsulfinyl]-1,2,4-triazol-4-yl]methyl]benzoate
CID 96525701
4-[(2-methylimidazol-1-yl)methyl]-N-propan-2-ylbenzamide
CID 43918417
methyl 4-[(2-tert-butyl-4-oxopyrazolo[1,5-a]pyrazin-5-yl)methyl]benzoate
CID 138048297

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(trichloromethyl)imidazol-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[2-(trichloromethyl)imidazol-1-yl]methyl]benzoate (CID 82561237) is methyl 4-[[2-(trichloromethyl)imidazol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2-(trichloromethyl)imidazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-(trichloromethyl)imidazol-1-yl]methyl]benzoate is COC(=O)c1ccc(Cn2ccnc2C(Cl)(Cl)Cl)cc1.
What is the InChIKey of methyl 4-[[2-(trichloromethyl)imidazol-1-yl]methyl]benzoate?
The InChIKey is ILQTZIWAAVCZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl3N2O2/c1-20-11(19)10-4-2-9(3-5-10)8-18-7-6-17-12(18)13(14,15)16/h2-7H,8H2,1H3.
What are the key properties of methyl 4-[[2-(trichloromethyl)imidazol-1-yl]methyl]benzoate?
methyl 4-[[2-(trichloromethyl)imidazol-1-yl]methyl]benzoate has a molecular weight of 333.60 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(trichloromethyl)imidazol-1-yl]methyl]benzoate is sourced from PubChem (CID 82561237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).