methyl 1-[chloro-[(2S,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]imidazole-4-carboxylate

C20H15Cl2FN2O3 — CID 88507484

IUPACmethyl 1-[chloro-[(2S,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]imidazole-4-carboxylate
SMILESCOC(=O)c1cn(C(Cl)[C@@]2(c3ccc(F)cc3)O[C@H]2c2ccccc2Cl)cn1
InChIInChI=1S/C20H15Cl2FN2O3/c1-27-18(26)16-10-25(11-24-16)19(22)20(12-6-8-13(23)9-7-12)17(28-20)14-4-2-3-5-15(14)21/h2-11,17,19H,1H3/t17-,19?,20-/m0/s1
InChIKeyNSIMQIRZCHJXDS-SPFPWHRZSA-N
MW421.26 g/mol
LogP4.87
Rot. Bonds5

About methyl 1-[chloro-[(2S,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]imidazole-4-carboxylate

methyl 1-[chloro-[(2S,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]imidazole-4-carboxylate (PubChem CID 88507484) has the molecular formula C20H15Cl2FN2O3 and a molecular weight of 421.26 g/mol. Its IUPAC name is methyl 1-[chloro-[(2S,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]imidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[chloro-[(2S,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]imidazole-4-carboxylate
PubChem CID88507484
Molecular FormulaC20H15Cl2FN2O3
Molecular Weight421.26 g/mol
Exact Mass420.04
IUPAC Namemethyl 1-[chloro-[(2S,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]imidazole-4-carboxylate
SMILESCOC(=O)c1cn(C(Cl)[C@@]2(c3ccc(F)cc3)O[C@H]2c2ccccc2Cl)cn1
InChIInChI=1S/C20H15Cl2FN2O3/c1-27-18(26)16-10-25(11-24-16)19(22)20(12-6-8-13(23)9-7-12)17(28-20)14-4-2-3-5-15(14)21/h2-11,17,19H,1H3/t17-,19?,20-/m0/s1
InChIKeyNSIMQIRZCHJXDS-SPFPWHRZSA-N
XLogP4.87
TPSA56.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.26
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[chloro-[(2S,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]imidazole-4-carboxylate?
The IUPAC name of methyl 1-[chloro-[(2S,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]imidazole-4-carboxylate (CID 88507484) is methyl 1-[chloro-[(2S,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]imidazole-4-carboxylate.
What is the SMILES notation for methyl 1-[chloro-[(2S,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]imidazole-4-carboxylate?
The canonical SMILES for methyl 1-[chloro-[(2S,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]imidazole-4-carboxylate is COC(=O)c1cn(C(Cl)[C@@]2(c3ccc(F)cc3)O[C@H]2c2ccccc2Cl)cn1.
What is the InChIKey of methyl 1-[chloro-[(2S,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]imidazole-4-carboxylate?
The InChIKey is NSIMQIRZCHJXDS-SPFPWHRZSA-N. The full InChI is InChI=1S/C20H15Cl2FN2O3/c1-27-18(26)16-10-25(11-24-16)19(22)20(12-6-8-13(23)9-7-12)17(28-20)14-4-2-3-5-15(14)21/h2-11,17,19H,1H3/t17-,19?,20-/m0/s1.
What are the key properties of methyl 1-[chloro-[(2S,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]imidazole-4-carboxylate?
methyl 1-[chloro-[(2S,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]imidazole-4-carboxylate has a molecular weight of 421.26 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[chloro-[(2S,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]imidazole-4-carboxylate is sourced from PubChem (CID 88507484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).