[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate

C20H16F2N2O4S — CID 18145034

IUPAC[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
SMILESCOc1ccc(F)cc1C(=O)COC(=O)c1cnc(SC)n1-c1ccc(F)cc1
InChIInChI=1S/C20H16F2N2O4S/c1-27-18-8-5-13(22)9-15(18)17(25)11-28-19(26)16-10-23-20(29-2)24(16)14-6-3-12(21)4-7-14/h3-10H,11H2,1-2H3
InChIKeyUCYDVEHXRFOSNL-UHFFFAOYSA-N
MW418.42 g/mol
LogP3.92
Rot. Bonds7

About [2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate

[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate (PubChem CID 18145034) has the molecular formula C20H16F2N2O4S and a molecular weight of 418.42 g/mol. Its IUPAC name is [2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate.

Molecular Properties

Compound Name[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
PubChem CID18145034
Molecular FormulaC20H16F2N2O4S
Molecular Weight418.42 g/mol
Exact Mass418.08
IUPAC Name[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
SMILESCOc1ccc(F)cc1C(=O)COC(=O)c1cnc(SC)n1-c1ccc(F)cc1
InChIInChI=1S/C20H16F2N2O4S/c1-27-18-8-5-13(22)9-15(18)17(25)11-28-19(26)16-10-23-20(29-2)24(16)14-6-3-12(21)4-7-14/h3-10H,11H2,1-2H3
InChIKeyUCYDVEHXRFOSNL-UHFFFAOYSA-N
XLogP3.92
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
CID 16571444
1-(5'-Fluoro-2'-methoxy-biphenyl-3-yl)-1H-imidazole-4-carboxylic acid ethyl ester
CID 16128835
1-(2'-Trifluoromethoxy-biphenyl-3-yl)-1H-imidazole-4-carboxylic acid ethyl ester
CID 16128839
1-(6'-Fluoro-2'-methoxy-biphenyl-3-yl)-1H-imidazole-4-carboxylic acid ethyl ester
CID 16128840
1-(3'-Fluoro-2'-methoxy-biphenyl-3-yl)-1H-imidazole-4-carboxylic acid ethyl ester
CID 16128841
[1-[3-(2-Fluoro-6-methoxyphenyl)phenyl]imidazol-4-yl]-(2-methoxyphenyl)methanone
CID 16679205
[1-[3-(3-Fluoro-2-methoxyphenyl)phenyl]imidazol-4-yl]-(2-methoxyphenyl)methanone
CID 67429375
2-(4-fluorophenyl)-2-oxoethyl (E)-3-[3-methoxy-4-(4-methyl-1H-imidazol-1-yl)phenyl]acrylate
CID 86615140
2-(4-fluorophenyl)-1-methoxycarbonyl-2-oxoethyl (E)-3-[3-methoxy-4-(4-methyl-1H-imidazol-1-yl)phenyl]acrylate
CID 86615141
Methyl 3-(4-fluorophenyl)-2-[3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoyloxy]-3-oxopropanoate
CID 90989142
[2-(4-Fluorophenyl)-2-oxoethyl] 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoate
CID 91225770
Propyl 3-[1-[2-(trifluoromethoxy)phenyl]ethyl]imidazole-4-carboxylate
CID 177334618

Frequently Asked Questions

What is the IUPAC name of [2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate?
The IUPAC name of [2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate (CID 18145034) is [2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate.
What is the SMILES notation for [2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate?
The canonical SMILES for [2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate is COc1ccc(F)cc1C(=O)COC(=O)c1cnc(SC)n1-c1ccc(F)cc1.
What is the InChIKey of [2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate?
The InChIKey is UCYDVEHXRFOSNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N2O4S/c1-27-18-8-5-13(22)9-15(18)17(25)11-28-19(26)16-10-23-20(29-2)24(16)14-6-3-12(21)4-7-14/h3-10H,11H2,1-2H3.
What are the key properties of [2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate?
[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate has a molecular weight of 418.42 g/mol, XLogP of 3.92, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate is sourced from PubChem (CID 18145034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).