ethyl 3-[2-chloro-4-fluoro-5-[(2,4,4-trifluoro-3-oxobutanoyl)amino]phenoxy]-4-methoxypyridine-2-carboxylate

C19H15ClF4N2O6 — CID 175183863

IUPACethyl 3-[2-chloro-4-fluoro-5-[(2,4,4-trifluoro-3-oxobutanoyl)amino]phenoxy]-4-methoxypyridine-2-carboxylate
SMILESCCOC(=O)c1nccc(OC)c1Oc1cc(NC(=O)C(F)C(=O)C(F)F)c(F)cc1Cl
InChIInChI=1S/C19H15ClF4N2O6/c1-3-31-19(29)14-16(11(30-2)4-5-25-14)32-12-7-10(9(21)6-8(12)20)26-18(28)13(22)15(27)17(23)24/h4-7,13,17H,3H2,1-2H3,(H,26,28)
InChIKeyRAMWHVXSNYYMET-UHFFFAOYSA-N
MW478.78 g/mol
LogP3.96
Rot. Bonds9

About ethyl 3-[2-chloro-4-fluoro-5-[(2,4,4-trifluoro-3-oxobutanoyl)amino]phenoxy]-4-methoxypyridine-2-carboxylate

ethyl 3-[2-chloro-4-fluoro-5-[(2,4,4-trifluoro-3-oxobutanoyl)amino]phenoxy]-4-methoxypyridine-2-carboxylate (PubChem CID 175183863) has the molecular formula C19H15ClF4N2O6 and a molecular weight of 478.78 g/mol. Its IUPAC name is ethyl 3-[2-chloro-4-fluoro-5-[(2,4,4-trifluoro-3-oxobutanoyl)amino]phenoxy]-4-methoxypyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2-chloro-4-fluoro-5-[(2,4,4-trifluoro-3-oxobutanoyl)amino]phenoxy]-4-methoxypyridine-2-carboxylate
PubChem CID175183863
Molecular FormulaC19H15ClF4N2O6
Molecular Weight478.78 g/mol
Exact Mass478.06
IUPAC Nameethyl 3-[2-chloro-4-fluoro-5-[(2,4,4-trifluoro-3-oxobutanoyl)amino]phenoxy]-4-methoxypyridine-2-carboxylate
SMILESCCOC(=O)c1nccc(OC)c1Oc1cc(NC(=O)C(F)C(=O)C(F)F)c(F)cc1Cl
InChIInChI=1S/C19H15ClF4N2O6/c1-3-31-19(29)14-16(11(30-2)4-5-25-14)32-12-7-10(9(21)6-8(12)20)26-18(28)13(22)15(27)17(23)24/h4-7,13,17H,3H2,1-2H3,(H,26,28)
InChIKeyRAMWHVXSNYYMET-UHFFFAOYSA-N
XLogP3.96
TPSA103.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.78
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[3-(5-acetamido-2-chloro-4-fluorophenoxy)-2-pyridinyl]oxy]propanoate
CID 18619250
ethyl 3-chloro-4-(difluoromethyl)pyridine-2-carboxylate
CID 133088342
ethyl 3-[(3-chloro-4-fluorophenyl)carbamoyl]pyrazine-2-carboxylate
CID 23633120
ethyl 2-[[3-[2-chloro-5-[[4-[4-chloro-5-[[2-(2-ethoxy-2-oxoethoxy)-3-pyridinyl]oxy]-2-fluoroanilino]-1,1,1-trifluoro-4-oxobut-2-en-2-yl]amino]-4-fluorophenoxy]-2-pyridinyl]oxy]acetate
CID 138725936
ethyl 5-chloro-4-[2-(2,5-dimethylphenoxy)propanoylamino]-2-methoxybenzoate
CID 53266963
methyl 2-[(4-chloro-2-fluoro-5-methoxyphenyl)carbamoyloxy]-3-methylidenepentanoate
CID 21247440
[2-[[(2S)-1-[[(2S)-1,1-bis(3,4-dimethoxyphenyl)propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] ethyl carbonate
CID 162758831
ethyl 3-fluoropyridine-2-carboxylate
CID 46311381
bis[2-chloro-4-fluoro-5-(methoxycarbonylamino)phenyl] carbonate
CID 15766844
ethyl 2-[[5-chloro-6-(6,7-dimethoxyquinolin-4-yl)oxy-3-pyridinyl]amino]-2-oxoacetate
CID 11177946
ethyl 3-(2,3-dimethoxyphenyl)pyridine-2-carboxylate
CID 15681324
ethyl 2-[(3-chloro-4-methoxyphenyl)carbamoylamino]benzoate
CID 108991960

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-chloro-4-fluoro-5-[(2,4,4-trifluoro-3-oxobutanoyl)amino]phenoxy]-4-methoxypyridine-2-carboxylate?
The IUPAC name of ethyl 3-[2-chloro-4-fluoro-5-[(2,4,4-trifluoro-3-oxobutanoyl)amino]phenoxy]-4-methoxypyridine-2-carboxylate (CID 175183863) is ethyl 3-[2-chloro-4-fluoro-5-[(2,4,4-trifluoro-3-oxobutanoyl)amino]phenoxy]-4-methoxypyridine-2-carboxylate.
What is the SMILES notation for ethyl 3-[2-chloro-4-fluoro-5-[(2,4,4-trifluoro-3-oxobutanoyl)amino]phenoxy]-4-methoxypyridine-2-carboxylate?
The canonical SMILES for ethyl 3-[2-chloro-4-fluoro-5-[(2,4,4-trifluoro-3-oxobutanoyl)amino]phenoxy]-4-methoxypyridine-2-carboxylate is CCOC(=O)c1nccc(OC)c1Oc1cc(NC(=O)C(F)C(=O)C(F)F)c(F)cc1Cl.
What is the InChIKey of ethyl 3-[2-chloro-4-fluoro-5-[(2,4,4-trifluoro-3-oxobutanoyl)amino]phenoxy]-4-methoxypyridine-2-carboxylate?
The InChIKey is RAMWHVXSNYYMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF4N2O6/c1-3-31-19(29)14-16(11(30-2)4-5-25-14)32-12-7-10(9(21)6-8(12)20)26-18(28)13(22)15(27)17(23)24/h4-7,13,17H,3H2,1-2H3,(H,26,28).
What are the key properties of ethyl 3-[2-chloro-4-fluoro-5-[(2,4,4-trifluoro-3-oxobutanoyl)amino]phenoxy]-4-methoxypyridine-2-carboxylate?
ethyl 3-[2-chloro-4-fluoro-5-[(2,4,4-trifluoro-3-oxobutanoyl)amino]phenoxy]-4-methoxypyridine-2-carboxylate has a molecular weight of 478.78 g/mol, XLogP of 3.96, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-chloro-4-fluoro-5-[(2,4,4-trifluoro-3-oxobutanoyl)amino]phenoxy]-4-methoxypyridine-2-carboxylate is sourced from PubChem (CID 175183863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).