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

C18H13Cl5N2O2 — CID 155545468

IUPAC[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] 2,4-dichlorobenzoate;hydrochloride
SMILESCl.O=C(OC(Cn1ccnc1)c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H12Cl4N2O2.ClH/c19-11-1-3-13(15(21)7-11)17(9-24-6-5-23-10-24)26-18(25)14-4-2-12(20)8-16(14)22;/h1-8,10,17H,9H2;1H
InChIKeyHOSMRIRFVPIHKU-UHFFFAOYSA-N
MW466.58 g/mol
LogP6.52
Rot. Bonds5

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

[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] 2,4-dichlorobenzoate;hydrochloride (PubChem CID 155545468) has the molecular formula C18H13Cl5N2O2 and a molecular weight of 466.58 g/mol. Its IUPAC name is [1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] 2,4-dichlorobenzoate;hydrochloride.

Molecular Properties

Compound Name[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] 2,4-dichlorobenzoate;hydrochloride
PubChem CID155545468
Molecular FormulaC18H13Cl5N2O2
Molecular Weight466.58 g/mol
Exact Mass463.94
IUPAC Name[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] 2,4-dichlorobenzoate;hydrochloride
SMILESCl.O=C(OC(Cn1ccnc1)c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H12Cl4N2O2.ClH/c19-11-1-3-13(15(21)7-11)17(9-24-6-5-23-10-24)26-18(25)14-4-2-12(20)8-16(14)22;/h1-8,10,17H,9H2;1H
InChIKeyHOSMRIRFVPIHKU-UHFFFAOYSA-N
XLogP6.52
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.58
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(2,4-dibromophenyl)-2-imidazol-1-ylethyl] 2,4-dichlorobenzoate
CID 21422245
[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] 3,4-dichlorobenzoate
CID 21422347
O-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] carbamothioate
CID 140542063
[(1S)-1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] 3-(trifluoromethyl)benzoate
CID 164575855
[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
4-[[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethoxy]methyl]benzoic acid
CID 167507029
(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-[(2,4-dichlorophenyl)methoxy]ethyl]imidazole;rhodium
CID 142358126
1-[2-(2,4-dichlorophenyl)-2-prop-1-enoxyethyl]imidazole
CID 54337740

Frequently Asked Questions

What is the IUPAC name of [1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] 2,4-dichlorobenzoate;hydrochloride?
The IUPAC name of [1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] 2,4-dichlorobenzoate;hydrochloride (CID 155545468) is [1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] 2,4-dichlorobenzoate;hydrochloride.
What is the SMILES notation for [1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] 2,4-dichlorobenzoate;hydrochloride?
The canonical SMILES for [1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] 2,4-dichlorobenzoate;hydrochloride is Cl.O=C(OC(Cn1ccnc1)c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1Cl.
What is the InChIKey of [1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] 2,4-dichlorobenzoate;hydrochloride?
The InChIKey is HOSMRIRFVPIHKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl4N2O2.ClH/c19-11-1-3-13(15(21)7-11)17(9-24-6-5-23-10-24)26-18(25)14-4-2-12(20)8-16(14)22;/h1-8,10,17H,9H2;1H.
What are the key properties of [1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] 2,4-dichlorobenzoate;hydrochloride?
[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] 2,4-dichlorobenzoate;hydrochloride has a molecular weight of 466.58 g/mol, XLogP of 6.52, 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] 2,4-dichlorobenzoate;hydrochloride is sourced from PubChem (CID 155545468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).