(2,4,6-trichlorophenyl) 2-imidazol-1-ylpropanoate

C12H9Cl3N2O2 — CID 15284861

IUPAC(2,4,6-trichlorophenyl) 2-imidazol-1-ylpropanoate
SMILESCC(C(=O)Oc1c(Cl)cc(Cl)cc1Cl)n1ccnc1
InChIInChI=1S/C12H9Cl3N2O2/c1-7(17-3-2-16-6-17)12(18)19-11-9(14)4-8(13)5-10(11)15/h2-7H,1H3
InChIKeyRVKQHOMTWVIZGR-UHFFFAOYSA-N
MW319.58 g/mol
LogP4.01
Rot. Bonds3

About (2,4,6-trichlorophenyl) 2-imidazol-1-ylpropanoate

(2,4,6-trichlorophenyl) 2-imidazol-1-ylpropanoate (PubChem CID 15284861) has the molecular formula C12H9Cl3N2O2 and a molecular weight of 319.58 g/mol. Its IUPAC name is (2,4,6-trichlorophenyl) 2-imidazol-1-ylpropanoate.

Molecular Properties

Compound Name(2,4,6-trichlorophenyl) 2-imidazol-1-ylpropanoate
PubChem CID15284861
Molecular FormulaC12H9Cl3N2O2
Molecular Weight319.58 g/mol
Exact Mass317.97
IUPAC Name(2,4,6-trichlorophenyl) 2-imidazol-1-ylpropanoate
SMILESCC(C(=O)Oc1c(Cl)cc(Cl)cc1Cl)n1ccnc1
InChIInChI=1S/C12H9Cl3N2O2/c1-7(17-3-2-16-6-17)12(18)19-11-9(14)4-8(13)5-10(11)15/h2-7H,1H3
InChIKeyRVKQHOMTWVIZGR-UHFFFAOYSA-N
XLogP4.01
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.58
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2,4,6-trichlorophenyl) 2-imidazol-1-ylpropanoate with MolForge

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

Launch Full Analysis

Related Compounds

N-(4-amino-2,6-dichlorophenyl)-2-imidazol-1-ylpropanamide
CID 16787449
2-imidazol-1-ylpropanoic acid
CID 16788764
2-imidazol-1-yl-1-phenylpropan-1-one
CID 13282605
N-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide
CID 13044632
3-(2,4-dichlorophenyl)-2-imidazol-1-ylbutanethioic S-acid
CID 88521711
dodecyl 2-imidazol-1-ylpropanoate
CID 10063901
S-methyl 3-(2,4-dichlorophenyl)-2-imidazol-1-ylbutanethioate
CID 21294312
copper;carbanide;3-(2,4-dichlorophenyl)-2-imidazol-1-ylbutanethioic S-acid;chloride
CID 88521710
1-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-imidazol-1-ylpropan-1-one
CID 56819392
N-[(3-chlorophenyl)methyl]-2-imidazol-1-yl-N-methylpropanamide
CID 42961250
N-[5-chloro-2-(dimethylamino)phenyl]-2-imidazol-1-ylpropanamide
CID 56784832
carbonic acid;1-propan-2-ylimidazole
CID 175084414

Frequently Asked Questions

What is the IUPAC name of (2,4,6-trichlorophenyl) 2-imidazol-1-ylpropanoate?
The IUPAC name of (2,4,6-trichlorophenyl) 2-imidazol-1-ylpropanoate (CID 15284861) is (2,4,6-trichlorophenyl) 2-imidazol-1-ylpropanoate.
What is the SMILES notation for (2,4,6-trichlorophenyl) 2-imidazol-1-ylpropanoate?
The canonical SMILES for (2,4,6-trichlorophenyl) 2-imidazol-1-ylpropanoate is CC(C(=O)Oc1c(Cl)cc(Cl)cc1Cl)n1ccnc1.
What is the InChIKey of (2,4,6-trichlorophenyl) 2-imidazol-1-ylpropanoate?
The InChIKey is RVKQHOMTWVIZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl3N2O2/c1-7(17-3-2-16-6-17)12(18)19-11-9(14)4-8(13)5-10(11)15/h2-7H,1H3.
What are the key properties of (2,4,6-trichlorophenyl) 2-imidazol-1-ylpropanoate?
(2,4,6-trichlorophenyl) 2-imidazol-1-ylpropanoate has a molecular weight of 319.58 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trichlorophenyl) 2-imidazol-1-ylpropanoate is sourced from PubChem (CID 15284861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).