ethyl 2-chloro-3-[2-chloro-4-fluoro-5-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate

C18H15Cl2F4NO3 — CID 15457074

IUPACethyl 2-chloro-3-[2-chloro-4-fluoro-5-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate
SMILESCCOC(=O)C(Cl)Cc1cc(-c2ccc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl
InChIInChI=1S/C18H15Cl2F4NO3/c1-3-28-17(27)13(20)7-9-6-11(14(21)8-12(9)19)10-4-5-15(18(22,23)24)25(2)16(10)26/h4-6,8,13H,3,7H2,1-2H3
InChIKeyLSBIJPBMIDQSDQ-UHFFFAOYSA-N
MW440.22 g/mol
LogP4.58
Rot. Bonds5

About ethyl 2-chloro-3-[2-chloro-4-fluoro-5-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate

ethyl 2-chloro-3-[2-chloro-4-fluoro-5-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate (PubChem CID 15457074) has the molecular formula C18H15Cl2F4NO3 and a molecular weight of 440.22 g/mol. Its IUPAC name is ethyl 2-chloro-3-[2-chloro-4-fluoro-5-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-chloro-3-[2-chloro-4-fluoro-5-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate
PubChem CID15457074
Molecular FormulaC18H15Cl2F4NO3
Molecular Weight440.22 g/mol
Exact Mass439.04
IUPAC Nameethyl 2-chloro-3-[2-chloro-4-fluoro-5-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate
SMILESCCOC(=O)C(Cl)Cc1cc(-c2ccc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl
InChIInChI=1S/C18H15Cl2F4NO3/c1-3-28-17(27)13(20)7-9-6-11(14(21)8-12(9)19)10-4-5-15(18(22,23)24)25(2)16(10)26/h4-6,8,13H,3,7H2,1-2H3
InChIKeyLSBIJPBMIDQSDQ-UHFFFAOYSA-N
XLogP4.58
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.22
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-chloro-3-[2-chloro-4-fluoro-5-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate with MolForge

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Related Compounds

2-Chloro-4-fluoro-5-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]benzaldehyde
CID 15457066
Propan-2-yl 2-chloro-4-fluoro-5-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]benzoate
CID 15457069
3-(4-chloro-2-fluoro-5-propargyloxymethylphenyl)-1-methyl-6-trifluoromethyl-2(1H)-pyridone
CID 15457070
3-(4-chloro-2-fluoro-5-methylphenyl)-1-methyl-6-trifluoromethyl-2(1H)-pyridone
CID 15457188
Ethyl 2-chloro-3-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenyl]propanoate
CID 118658774
Ethyl 2-chloro-3-[2,4-dichloro-5-[4-methyl-3-oxo-5-(trifluoromethyl)pyrazin-2-yl]phenyl]propanoate
CID 139755978

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-3-[2-chloro-4-fluoro-5-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate?
The IUPAC name of ethyl 2-chloro-3-[2-chloro-4-fluoro-5-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate (CID 15457074) is ethyl 2-chloro-3-[2-chloro-4-fluoro-5-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate.
What is the SMILES notation for ethyl 2-chloro-3-[2-chloro-4-fluoro-5-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate?
The canonical SMILES for ethyl 2-chloro-3-[2-chloro-4-fluoro-5-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate is CCOC(=O)C(Cl)Cc1cc(-c2ccc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl.
What is the InChIKey of ethyl 2-chloro-3-[2-chloro-4-fluoro-5-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate?
The InChIKey is LSBIJPBMIDQSDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2F4NO3/c1-3-28-17(27)13(20)7-9-6-11(14(21)8-12(9)19)10-4-5-15(18(22,23)24)25(2)16(10)26/h4-6,8,13H,3,7H2,1-2H3.
What are the key properties of ethyl 2-chloro-3-[2-chloro-4-fluoro-5-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate?
ethyl 2-chloro-3-[2-chloro-4-fluoro-5-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate has a molecular weight of 440.22 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-3-[2-chloro-4-fluoro-5-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate is sourced from PubChem (CID 15457074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).