methyl 3-(2-chloro-6-fluorophenyl)-5-[2-(dimethylamino)ethenyl]-1,2-oxazole-4-carboxylate

C15H14ClFN2O3 — CID 737758

IUPACmethyl 3-(2-chloro-6-fluorophenyl)-5-[2-(dimethylamino)ethenyl]-1,2-oxazole-4-carboxylate
SMILESCOC(=O)c1c(-c2c(F)cccc2Cl)noc1C=CN(C)C
InChIInChI=1S/C15H14ClFN2O3/c1-19(2)8-7-11-13(15(20)21-3)14(18-22-11)12-9(16)5-4-6-10(12)17/h4-8H,1-3H3
InChIKeyGQJJMEASJGFUAS-UHFFFAOYSA-N
MW324.74 g/mol
LogP3.45
Rot. Bonds4

About methyl 3-(2-chloro-6-fluorophenyl)-5-[2-(dimethylamino)ethenyl]-1,2-oxazole-4-carboxylate

methyl 3-(2-chloro-6-fluorophenyl)-5-[2-(dimethylamino)ethenyl]-1,2-oxazole-4-carboxylate (PubChem CID 737758) has the molecular formula C15H14ClFN2O3 and a molecular weight of 324.74 g/mol. Its IUPAC name is methyl 3-(2-chloro-6-fluorophenyl)-5-[2-(dimethylamino)ethenyl]-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2-chloro-6-fluorophenyl)-5-[2-(dimethylamino)ethenyl]-1,2-oxazole-4-carboxylate
PubChem CID737758
Molecular FormulaC15H14ClFN2O3
Molecular Weight324.74 g/mol
Exact Mass324.07
IUPAC Namemethyl 3-(2-chloro-6-fluorophenyl)-5-[2-(dimethylamino)ethenyl]-1,2-oxazole-4-carboxylate
SMILESCOC(=O)c1c(-c2c(F)cccc2Cl)noc1C=CN(C)C
InChIInChI=1S/C15H14ClFN2O3/c1-19(2)8-7-11-13(15(20)21-3)14(18-22-11)12-9(16)5-4-6-10(12)17/h4-8H,1-3H3
InChIKeyGQJJMEASJGFUAS-UHFFFAOYSA-N
XLogP3.45
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.74
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-chloro-6-fluorophenyl)-5-[2-(dimethylamino)ethenyl]-1,2-oxazole-4-carboxylate?
The IUPAC name of methyl 3-(2-chloro-6-fluorophenyl)-5-[2-(dimethylamino)ethenyl]-1,2-oxazole-4-carboxylate (CID 737758) is methyl 3-(2-chloro-6-fluorophenyl)-5-[2-(dimethylamino)ethenyl]-1,2-oxazole-4-carboxylate.
What is the SMILES notation for methyl 3-(2-chloro-6-fluorophenyl)-5-[2-(dimethylamino)ethenyl]-1,2-oxazole-4-carboxylate?
The canonical SMILES for methyl 3-(2-chloro-6-fluorophenyl)-5-[2-(dimethylamino)ethenyl]-1,2-oxazole-4-carboxylate is COC(=O)c1c(-c2c(F)cccc2Cl)noc1C=CN(C)C.
What is the InChIKey of methyl 3-(2-chloro-6-fluorophenyl)-5-[2-(dimethylamino)ethenyl]-1,2-oxazole-4-carboxylate?
The InChIKey is GQJJMEASJGFUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFN2O3/c1-19(2)8-7-11-13(15(20)21-3)14(18-22-11)12-9(16)5-4-6-10(12)17/h4-8H,1-3H3.
What are the key properties of methyl 3-(2-chloro-6-fluorophenyl)-5-[2-(dimethylamino)ethenyl]-1,2-oxazole-4-carboxylate?
methyl 3-(2-chloro-6-fluorophenyl)-5-[2-(dimethylamino)ethenyl]-1,2-oxazole-4-carboxylate has a molecular weight of 324.74 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-chloro-6-fluorophenyl)-5-[2-(dimethylamino)ethenyl]-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 737758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).