1-[[(2R,4S)-4-(chloromethyl)-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole

C16H18Cl2N2O2 — CID 44565242

IUPAC1-[[(2R,4S)-4-(chloromethyl)-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole
SMILESClC[C@@H]1CO[C@@](CCc2ccc(Cl)cc2)(Cn2ccnc2)O1
InChIInChI=1S/C16H18Cl2N2O2/c17-9-15-10-21-16(22-15,11-20-8-7-19-12-20)6-5-13-1-3-14(18)4-2-13/h1-4,7-8,12,15H,5-6,9-11H2/t15-,16-/m1/s1
InChIKeyMJHHVTRHTQVHQJ-HZPDHXFCSA-N
MW341.24 g/mol
LogP3.52
Rot. Bonds6

About 1-[[(2R,4S)-4-(chloromethyl)-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole

1-[[(2R,4S)-4-(chloromethyl)-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole (PubChem CID 44565242) has the molecular formula C16H18Cl2N2O2 and a molecular weight of 341.24 g/mol. Its IUPAC name is 1-[[(2R,4S)-4-(chloromethyl)-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole.

Molecular Properties

Compound Name1-[[(2R,4S)-4-(chloromethyl)-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole
PubChem CID44565242
Molecular FormulaC16H18Cl2N2O2
Molecular Weight341.24 g/mol
Exact Mass340.07
IUPAC Name1-[[(2R,4S)-4-(chloromethyl)-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole
SMILESClC[C@@H]1CO[C@@](CCc2ccc(Cl)cc2)(Cn2ccnc2)O1
InChIInChI=1S/C16H18Cl2N2O2/c17-9-15-10-21-16(22-15,11-20-8-7-19-12-20)6-5-13-1-3-14(18)4-2-13/h1-4,7-8,12,15H,5-6,9-11H2/t15-,16-/m1/s1
InChIKeyMJHHVTRHTQVHQJ-HZPDHXFCSA-N
XLogP3.52
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.24
LogP ≤ 53.52
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

1-(((2R,4R)-2-(4-chlorophenethyl)-4-methyl-1,3-dioxolan-2-yl)methyl)-1H-imidazole hydrochloride
CID 11624321
1-[[2-(2-Phenylethyl)-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride
CID 25143347
Imidazole-dioxolane, 16
CID 42636947
2-(2-(4-chlorophenyl)ethyl)-2-((1H-imidazol-1-yl)methyl)-1,3-dioxolane
CID 11500273
Oxpoconazole
CID 11348992
Parconazole
CID 3047814
Imidazole-dioxolane, 12
CID 13104875
Imidazole-dioxolane, 3
CID 25142936
Imidazole-dioxolane, 31
CID 25143211
Imidazole-dioxolane, 32
CID 25143217
Imidazole-dioxolane, 13
CID 25143343
Imidazole-dioxolane, 35
CID 44565243

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,4S)-4-(chloromethyl)-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole?
The IUPAC name of 1-[[(2R,4S)-4-(chloromethyl)-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole (CID 44565242) is 1-[[(2R,4S)-4-(chloromethyl)-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole.
What is the SMILES notation for 1-[[(2R,4S)-4-(chloromethyl)-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole?
The canonical SMILES for 1-[[(2R,4S)-4-(chloromethyl)-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole is ClC[C@@H]1CO[C@@](CCc2ccc(Cl)cc2)(Cn2ccnc2)O1.
What is the InChIKey of 1-[[(2R,4S)-4-(chloromethyl)-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole?
The InChIKey is MJHHVTRHTQVHQJ-HZPDHXFCSA-N. The full InChI is InChI=1S/C16H18Cl2N2O2/c17-9-15-10-21-16(22-15,11-20-8-7-19-12-20)6-5-13-1-3-14(18)4-2-13/h1-4,7-8,12,15H,5-6,9-11H2/t15-,16-/m1/s1.
What are the key properties of 1-[[(2R,4S)-4-(chloromethyl)-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole?
1-[[(2R,4S)-4-(chloromethyl)-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole has a molecular weight of 341.24 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,4S)-4-(chloromethyl)-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole is sourced from PubChem (CID 44565242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).