methyl 3-(2-chloro-6-fluorophenyl)-5-[1-(dimethylamino)-4,4,4-trifluoro-3-oxobut-1-en-2-yl]-1,2-oxazole-4-carboxylate

C17H13ClF4N2O4 — CID 3730890

IUPACmethyl 3-(2-chloro-6-fluorophenyl)-5-[1-(dimethylamino)-4,4,4-trifluoro-3-oxobut-1-en-2-yl]-1,2-oxazole-4-carboxylate
SMILESCOC(=O)c1c(-c2c(F)cccc2Cl)noc1C(=CN(C)C)C(=O)C(F)(F)F
InChIInChI=1S/C17H13ClF4N2O4/c1-24(2)7-8(15(25)17(20,21)22)14-12(16(26)27-3)13(23-28-14)11-9(18)5-4-6-10(11)19/h4-7H,1-3H3
InChIKeyMPOWIJBNOKYNGQ-UHFFFAOYSA-N
MW420.75 g/mol
LogP3.95
Rot. Bonds5

About methyl 3-(2-chloro-6-fluorophenyl)-5-[1-(dimethylamino)-4,4,4-trifluoro-3-oxobut-1-en-2-yl]-1,2-oxazole-4-carboxylate

methyl 3-(2-chloro-6-fluorophenyl)-5-[1-(dimethylamino)-4,4,4-trifluoro-3-oxobut-1-en-2-yl]-1,2-oxazole-4-carboxylate (PubChem CID 3730890) has the molecular formula C17H13ClF4N2O4 and a molecular weight of 420.75 g/mol. Its IUPAC name is methyl 3-(2-chloro-6-fluorophenyl)-5-[1-(dimethylamino)-4,4,4-trifluoro-3-oxobut-1-en-2-yl]-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2-chloro-6-fluorophenyl)-5-[1-(dimethylamino)-4,4,4-trifluoro-3-oxobut-1-en-2-yl]-1,2-oxazole-4-carboxylate
PubChem CID3730890
Molecular FormulaC17H13ClF4N2O4
Molecular Weight420.75 g/mol
Exact Mass420.05
IUPAC Namemethyl 3-(2-chloro-6-fluorophenyl)-5-[1-(dimethylamino)-4,4,4-trifluoro-3-oxobut-1-en-2-yl]-1,2-oxazole-4-carboxylate
SMILESCOC(=O)c1c(-c2c(F)cccc2Cl)noc1C(=CN(C)C)C(=O)C(F)(F)F
InChIInChI=1S/C17H13ClF4N2O4/c1-24(2)7-8(15(25)17(20,21)22)14-12(16(26)27-3)13(23-28-14)11-9(18)5-4-6-10(11)19/h4-7H,1-3H3
InChIKeyMPOWIJBNOKYNGQ-UHFFFAOYSA-N
XLogP3.95
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.75
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-chloro-6-fluorophenyl)-5-[1-(dimethylamino)-4,4,4-trifluoro-3-oxobut-1-en-2-yl]-1,2-oxazole-4-carboxylate?
The IUPAC name of methyl 3-(2-chloro-6-fluorophenyl)-5-[1-(dimethylamino)-4,4,4-trifluoro-3-oxobut-1-en-2-yl]-1,2-oxazole-4-carboxylate (CID 3730890) is methyl 3-(2-chloro-6-fluorophenyl)-5-[1-(dimethylamino)-4,4,4-trifluoro-3-oxobut-1-en-2-yl]-1,2-oxazole-4-carboxylate.
What is the SMILES notation for methyl 3-(2-chloro-6-fluorophenyl)-5-[1-(dimethylamino)-4,4,4-trifluoro-3-oxobut-1-en-2-yl]-1,2-oxazole-4-carboxylate?
The canonical SMILES for methyl 3-(2-chloro-6-fluorophenyl)-5-[1-(dimethylamino)-4,4,4-trifluoro-3-oxobut-1-en-2-yl]-1,2-oxazole-4-carboxylate is COC(=O)c1c(-c2c(F)cccc2Cl)noc1C(=CN(C)C)C(=O)C(F)(F)F.
What is the InChIKey of methyl 3-(2-chloro-6-fluorophenyl)-5-[1-(dimethylamino)-4,4,4-trifluoro-3-oxobut-1-en-2-yl]-1,2-oxazole-4-carboxylate?
The InChIKey is MPOWIJBNOKYNGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF4N2O4/c1-24(2)7-8(15(25)17(20,21)22)14-12(16(26)27-3)13(23-28-14)11-9(18)5-4-6-10(11)19/h4-7H,1-3H3.
What are the key properties of methyl 3-(2-chloro-6-fluorophenyl)-5-[1-(dimethylamino)-4,4,4-trifluoro-3-oxobut-1-en-2-yl]-1,2-oxazole-4-carboxylate?
methyl 3-(2-chloro-6-fluorophenyl)-5-[1-(dimethylamino)-4,4,4-trifluoro-3-oxobut-1-en-2-yl]-1,2-oxazole-4-carboxylate has a molecular weight of 420.75 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-chloro-6-fluorophenyl)-5-[1-(dimethylamino)-4,4,4-trifluoro-3-oxobut-1-en-2-yl]-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 3730890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).