[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] (2S,3R)-2-ethenyloxolane-3-carboxylate

C18H18Cl2N2O3 — CID 166236019

IUPAC[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] (2S,3R)-2-ethenyloxolane-3-carboxylate
SMILESC=C[C@@H]1OCC[C@H]1C(=O)OC(Cn1ccnc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H18Cl2N2O3/c1-2-16-14(5-8-24-16)18(23)25-17(10-22-7-6-21-11-22)13-4-3-12(19)9-15(13)20/h2-4,6-7,9,11,14,16-17H,1,5,8,10H2/t14-,16+,17?/m1/s1
InChIKeyTUZAIBAGRSDZSF-UMFITKPXSA-N
MW381.26 g/mol
LogP4.07
Rot. Bonds6

About [1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] (2S,3R)-2-ethenyloxolane-3-carboxylate

[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] (2S,3R)-2-ethenyloxolane-3-carboxylate (PubChem CID 166236019) has the molecular formula C18H18Cl2N2O3 and a molecular weight of 381.26 g/mol. Its IUPAC name is [1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] (2S,3R)-2-ethenyloxolane-3-carboxylate.

Molecular Properties

Compound Name[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] (2S,3R)-2-ethenyloxolane-3-carboxylate
PubChem CID166236019
Molecular FormulaC18H18Cl2N2O3
Molecular Weight381.26 g/mol
Exact Mass380.07
IUPAC Name[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] (2S,3R)-2-ethenyloxolane-3-carboxylate
SMILESC=C[C@@H]1OCC[C@H]1C(=O)OC(Cn1ccnc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H18Cl2N2O3/c1-2-16-14(5-8-24-16)18(23)25-17(10-22-7-6-21-11-22)13-4-3-12(19)9-15(13)20/h2-4,6-7,9,11,14,16-17H,1,5,8,10H2/t14-,16+,17?/m1/s1
InChIKeyTUZAIBAGRSDZSF-UMFITKPXSA-N
XLogP4.07
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.26
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] 2,4-dichlorobenzoate;hydrochloride
CID 155545468
[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] 3,4-dichlorobenzoate
CID 21422347
[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] 3-methylsulfanylprop-2-enoate
CID 154775836
O-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] carbamothioate
CID 140542063
1-[2-(2,4-dichlorophenyl)-2-pent-4-enoxyethyl]imidazole
CID 3009148
O-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] 2-(2,4-dichlorophenyl)ethanethioate
CID 54353590
1-[2-(2,4-dichlorophenyl)-2-(2-methylprop-2-enoxy)ethyl]imidazole
CID 3009144
1-[2-(2,4-dichlorophenyl)-2-prop-1-enoxyethyl]imidazole
CID 54337740
[(1S)-1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] 3-(trifluoromethyl)benzoate
CID 164575855
4-[[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethoxy]methyl]benzoic acid
CID 167507029
[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethoxy]-hexoxymethanethione
CID 54137183
(1R)-1-(2,4-dichlorophenyl)-2-imidazol-1-ylethanol
CID 853401

Frequently Asked Questions

What is the IUPAC name of [1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] (2S,3R)-2-ethenyloxolane-3-carboxylate?
The IUPAC name of [1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] (2S,3R)-2-ethenyloxolane-3-carboxylate (CID 166236019) is [1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] (2S,3R)-2-ethenyloxolane-3-carboxylate.
What is the SMILES notation for [1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] (2S,3R)-2-ethenyloxolane-3-carboxylate?
The canonical SMILES for [1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] (2S,3R)-2-ethenyloxolane-3-carboxylate is C=C[C@@H]1OCC[C@H]1C(=O)OC(Cn1ccnc1)c1ccc(Cl)cc1Cl.
What is the InChIKey of [1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] (2S,3R)-2-ethenyloxolane-3-carboxylate?
The InChIKey is TUZAIBAGRSDZSF-UMFITKPXSA-N. The full InChI is InChI=1S/C18H18Cl2N2O3/c1-2-16-14(5-8-24-16)18(23)25-17(10-22-7-6-21-11-22)13-4-3-12(19)9-15(13)20/h2-4,6-7,9,11,14,16-17H,1,5,8,10H2/t14-,16+,17?/m1/s1.
What are the key properties of [1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] (2S,3R)-2-ethenyloxolane-3-carboxylate?
[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] (2S,3R)-2-ethenyloxolane-3-carboxylate has a molecular weight of 381.26 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] (2S,3R)-2-ethenyloxolane-3-carboxylate is sourced from PubChem (CID 166236019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).