[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] 3,4-dichlorobenzoate

C18H12Cl4N2O2 — CID 21422347

IUPAC[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] 3,4-dichlorobenzoate
SMILESO=C(OC(Cn1ccnc1)c1ccc(Cl)cc1Cl)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H12Cl4N2O2/c19-12-2-3-13(15(21)8-12)17(9-24-6-5-23-10-24)26-18(25)11-1-4-14(20)16(22)7-11/h1-8,10,17H,9H2
InChIKeyHGACGBNNIPUHHE-UHFFFAOYSA-N
MW430.12 g/mol
LogP6.09
Rot. Bonds5

About [1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] 3,4-dichlorobenzoate

[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] 3,4-dichlorobenzoate (PubChem CID 21422347) has the molecular formula C18H12Cl4N2O2 and a molecular weight of 430.12 g/mol. Its IUPAC name is [1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] 3,4-dichlorobenzoate.

Molecular Properties

Compound Name[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] 3,4-dichlorobenzoate
PubChem CID21422347
Molecular FormulaC18H12Cl4N2O2
Molecular Weight430.12 g/mol
Exact Mass427.97
IUPAC Name[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] 3,4-dichlorobenzoate
SMILESO=C(OC(Cn1ccnc1)c1ccc(Cl)cc1Cl)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H12Cl4N2O2/c19-12-2-3-13(15(21)8-12)17(9-24-6-5-23-10-24)26-18(25)11-1-4-14(20)16(22)7-11/h1-8,10,17H,9H2
InChIKeyHGACGBNNIPUHHE-UHFFFAOYSA-N
XLogP6.09
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.12
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] 2,4-dichlorobenzoate;hydrochloride
CID 155545468
[(1S)-1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] 3-(trifluoromethyl)benzoate
CID 164575855
O-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] carbamothioate
CID 140542063
4-[[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethoxy]methyl]benzoic acid
CID 167507029
[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] 3-methylsulfanylprop-2-enoate
CID 154775836
O-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] 2-(2,4-dichlorophenyl)ethanethioate
CID 54353590
[1-(2,4-dibromophenyl)-2-imidazol-1-ylethyl] 2,4-dichlorobenzoate
CID 21422245
(1R)-1-(2,4-dichlorophenyl)-2-imidazol-1-ylethanol
CID 853401
1-[2-(2,4-dichlorophenyl)-2-(2-methylprop-2-enoxy)ethyl]imidazole
CID 3009144
[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] (2S,3R)-2-ethenyloxolane-3-carboxylate
CID 166236019
1-[2-(2,4-dichlorophenyl)-2-prop-1-enoxyethyl]imidazole
CID 54337740
1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazole;rhodium
CID 142358126

Frequently Asked Questions

What is the IUPAC name of [1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] 3,4-dichlorobenzoate?
The IUPAC name of [1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] 3,4-dichlorobenzoate (CID 21422347) is [1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] 3,4-dichlorobenzoate.
What is the SMILES notation for [1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] 3,4-dichlorobenzoate?
The canonical SMILES for [1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] 3,4-dichlorobenzoate is O=C(OC(Cn1ccnc1)c1ccc(Cl)cc1Cl)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] 3,4-dichlorobenzoate?
The InChIKey is HGACGBNNIPUHHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl4N2O2/c19-12-2-3-13(15(21)8-12)17(9-24-6-5-23-10-24)26-18(25)11-1-4-14(20)16(22)7-11/h1-8,10,17H,9H2.
What are the key properties of [1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] 3,4-dichlorobenzoate?
[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] 3,4-dichlorobenzoate has a molecular weight of 430.12 g/mol, XLogP of 6.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] 3,4-dichlorobenzoate is sourced from PubChem (CID 21422347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).