Methyl (αe)-2-[(6-chloro-4-pyrimidinyl)oxy]-α-(methoxymethylene)benzeneacetate

C₁₅H₁₃ClN₂O₄CAS 131860-97-4320.73 g/mol

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Alkene Aryl halide Ester Ether

Properties

Molecular formula: C₁₅H₁₃ClN₂O₄
Molar mass: 320.73 g/mol
Exact mass: 320.0564 Da
logP: 3.08Crippen estimate
Polar surface area: 70.5 Å²
H-bond donors / acceptors: 0 / 6
Rotatable bonds: 5
Double bonds: EE/Z, in SMILES order

Identifiers

CAS number

131860-97-4

SMILES

CO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Cl)ncn1

InChIKey

YRYZZSRRDCTETP-DHZHZOJOSA-N

InChI

InChI=1S/C15H13ClN2O4/c1-20-8-11(15(19)21-2)10-5-3-4-6-12(10)22-14-7-13(16)17-9-18-14/h3-9H,1-2H3/b11-8+

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Names and synonyms

5 names

Benzeneacetic acid, 2-[(6-chloro-4-pyrimidinyl)oxy]-α-(methoxymethylene)-, methyl ester, (αE)-
Benzeneacetic acid, 2-[(6-chloro-4-pyrimidinyl)oxy]-α-(methoxymethylene)-, methyl ester, (E)-
Methyl (E)-2-[2-(6-chloropyrimidin-4-yloxy)phenyl]-3-methoxypropenoate
Methyl (E)-2-[2-(6-chloropyrimidin-4-yloxy)phenyl]-3-methoxyacrylate
Methyl (E)-2-[2-[6-chloropyrimidin-4-yloxy]phenyl]-3-methoxyacrylate

Work with Methyl (αe)-2-[(6-chloro-4-pyrimidinyl)oxy]-α-(methoxymethylene)benzeneacetate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Azoxystrobin131860-33-872 % similar Picoxystrobin117428-22-543 % similar 4-Chloro-6-methoxypyrimidine26452-81-337 % similar Methyl 2-chlorobenzoate610-96-832 % similar Methyl (2E)-(methoxyimino)(2-methylphenyl)acetate120974-97-231 % similar 1,3-Dimethyl 2-(methoxymethylene)propanedioate22398-14-731 % similar Methyl 5-bromo-2-chloro-4-pyridinecarboxylate886365-28-231 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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