ethyl 2-chloro-3-[2,4-dichloro-5-[4-methyl-3-oxo-5-(trifluoromethyl)pyrazin-2-yl]phenyl]propanoate

C17H14Cl3F3N2O3 — CID 139755978

IUPACethyl 2-chloro-3-[2,4-dichloro-5-[4-methyl-3-oxo-5-(trifluoromethyl)pyrazin-2-yl]phenyl]propanoate
SMILESCCOC(=O)C(Cl)Cc1cc(-c2ncc(C(F)(F)F)n(C)c2=O)c(Cl)cc1Cl
InChIInChI=1S/C17H14Cl3F3N2O3/c1-3-28-16(27)12(20)5-8-4-9(11(19)6-10(8)18)14-15(26)25(2)13(7-24-14)17(21,22)23/h4,6-7,12H,3,5H2,1-2H3
InChIKeyGQWNAAUBAHFBHK-UHFFFAOYSA-N
MW457.66 g/mol
LogP4.49
Rot. Bonds5

About ethyl 2-chloro-3-[2,4-dichloro-5-[4-methyl-3-oxo-5-(trifluoromethyl)pyrazin-2-yl]phenyl]propanoate

ethyl 2-chloro-3-[2,4-dichloro-5-[4-methyl-3-oxo-5-(trifluoromethyl)pyrazin-2-yl]phenyl]propanoate (PubChem CID 139755978) has the molecular formula C17H14Cl3F3N2O3 and a molecular weight of 457.66 g/mol. Its IUPAC name is ethyl 2-chloro-3-[2,4-dichloro-5-[4-methyl-3-oxo-5-(trifluoromethyl)pyrazin-2-yl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-chloro-3-[2,4-dichloro-5-[4-methyl-3-oxo-5-(trifluoromethyl)pyrazin-2-yl]phenyl]propanoate
PubChem CID139755978
Molecular FormulaC17H14Cl3F3N2O3
Molecular Weight457.66 g/mol
Exact Mass456.00
IUPAC Nameethyl 2-chloro-3-[2,4-dichloro-5-[4-methyl-3-oxo-5-(trifluoromethyl)pyrazin-2-yl]phenyl]propanoate
SMILESCCOC(=O)C(Cl)Cc1cc(-c2ncc(C(F)(F)F)n(C)c2=O)c(Cl)cc1Cl
InChIInChI=1S/C17H14Cl3F3N2O3/c1-3-28-16(27)12(20)5-8-4-9(11(19)6-10(8)18)14-15(26)25(2)13(7-24-14)17(21,22)23/h4,6-7,12H,3,5H2,1-2H3
InChIKeyGQWNAAUBAHFBHK-UHFFFAOYSA-N
XLogP4.49
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.66
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-3-[2,4-dichloro-5-[4-methyl-3-oxo-5-(trifluoromethyl)pyrazin-2-yl]phenyl]propanoate?
The IUPAC name of ethyl 2-chloro-3-[2,4-dichloro-5-[4-methyl-3-oxo-5-(trifluoromethyl)pyrazin-2-yl]phenyl]propanoate (CID 139755978) is ethyl 2-chloro-3-[2,4-dichloro-5-[4-methyl-3-oxo-5-(trifluoromethyl)pyrazin-2-yl]phenyl]propanoate.
What is the SMILES notation for ethyl 2-chloro-3-[2,4-dichloro-5-[4-methyl-3-oxo-5-(trifluoromethyl)pyrazin-2-yl]phenyl]propanoate?
The canonical SMILES for ethyl 2-chloro-3-[2,4-dichloro-5-[4-methyl-3-oxo-5-(trifluoromethyl)pyrazin-2-yl]phenyl]propanoate is CCOC(=O)C(Cl)Cc1cc(-c2ncc(C(F)(F)F)n(C)c2=O)c(Cl)cc1Cl.
What is the InChIKey of ethyl 2-chloro-3-[2,4-dichloro-5-[4-methyl-3-oxo-5-(trifluoromethyl)pyrazin-2-yl]phenyl]propanoate?
The InChIKey is GQWNAAUBAHFBHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl3F3N2O3/c1-3-28-16(27)12(20)5-8-4-9(11(19)6-10(8)18)14-15(26)25(2)13(7-24-14)17(21,22)23/h4,6-7,12H,3,5H2,1-2H3.
What are the key properties of ethyl 2-chloro-3-[2,4-dichloro-5-[4-methyl-3-oxo-5-(trifluoromethyl)pyrazin-2-yl]phenyl]propanoate?
ethyl 2-chloro-3-[2,4-dichloro-5-[4-methyl-3-oxo-5-(trifluoromethyl)pyrazin-2-yl]phenyl]propanoate has a molecular weight of 457.66 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-3-[2,4-dichloro-5-[4-methyl-3-oxo-5-(trifluoromethyl)pyrazin-2-yl]phenyl]propanoate is sourced from PubChem (CID 139755978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).