methyl 2-[2-(5,6-difluoropyrimidin-4-yl)oxyphenyl]-3-(fluoromethoxy)prop-2-enoate

C15H11F3N2O4 — CID 67702590

IUPACmethyl 2-[2-(5,6-difluoropyrimidin-4-yl)oxyphenyl]-3-(fluoromethoxy)prop-2-enoate
SMILESCOC(=O)C(=COCF)c1ccccc1Oc1ncnc(F)c1F
InChIInChI=1S/C15H11F3N2O4/c1-22-15(21)10(6-23-7-16)9-4-2-3-5-11(9)24-14-12(17)13(18)19-8-20-14/h2-6,8H,7H2,1H3
InChIKeyFFWUOYAZRFAYJJ-UHFFFAOYSA-N
MW340.26 g/mol
LogP3.00
Rot. Bonds6

About methyl 2-[2-(5,6-difluoropyrimidin-4-yl)oxyphenyl]-3-(fluoromethoxy)prop-2-enoate

methyl 2-[2-(5,6-difluoropyrimidin-4-yl)oxyphenyl]-3-(fluoromethoxy)prop-2-enoate (PubChem CID 67702590) has the molecular formula C15H11F3N2O4 and a molecular weight of 340.26 g/mol. Its IUPAC name is methyl 2-[2-(5,6-difluoropyrimidin-4-yl)oxyphenyl]-3-(fluoromethoxy)prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[2-(5,6-difluoropyrimidin-4-yl)oxyphenyl]-3-(fluoromethoxy)prop-2-enoate
PubChem CID67702590
Molecular FormulaC15H11F3N2O4
Molecular Weight340.26 g/mol
Exact Mass340.07
IUPAC Namemethyl 2-[2-(5,6-difluoropyrimidin-4-yl)oxyphenyl]-3-(fluoromethoxy)prop-2-enoate
SMILESCOC(=O)C(=COCF)c1ccccc1Oc1ncnc(F)c1F
InChIInChI=1S/C15H11F3N2O4/c1-22-15(21)10(6-23-7-16)9-4-2-3-5-11(9)24-14-12(17)13(18)19-8-20-14/h2-6,8H,7H2,1H3
InChIKeyFFWUOYAZRFAYJJ-UHFFFAOYSA-N
XLogP3.00
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (Z)-2-[2-(6-chloropyrimidin-4-yl)oxyphenyl]but-2-enoate
CID 59887477
methyl (E)-3-methoxy-2-[2-[6-(2-sulfanylphenoxy)pyrimidin-4-yl]oxyphenyl]prop-2-enoate
CID 160938995
methyl (E)-3-(fluoromethoxy)-2-[2-(oxan-2-yloxy)phenyl]prop-2-enoate
CID 18328186
methyl 3-methoxy-2-[2-[(4-phenoxy-1,3,5-triazin-2-yl)oxy]phenyl]prop-2-enoate
CID 54201537
methyl 2-[2-[6-[(2-chloro-3-pyridinyl)oxy]pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate
CID 54105738
methyl 2-[2-[6-(2-formamidophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate
CID 91090038
methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate
CID 68917139
methyl (Z)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate
CID 6537969
methyl 2-[2-(6-chloropyrazin-2-yl)oxyphenyl]-3-methoxyprop-2-enoate
CID 54220011
methyl 3-methoxy-2-[2-[(6-methyl-3-pyridinyl)oxy]phenyl]prop-2-enoate
CID 54282880
methyl 2-[2-(6-chloropyrimidin-4-yl)oxyphenyl]-3,3-dimethoxypropanoate;methyl (E)-2-[2-(6-chloropyrimidin-4-yl)oxyphenyl]-3-methoxyprop-2-enoate
CID 86306085
methyl (E)-2-[2-[6-(2-cyano-3,4,5,6-tetradeuteriophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate
CID 71313610

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(5,6-difluoropyrimidin-4-yl)oxyphenyl]-3-(fluoromethoxy)prop-2-enoate?
The IUPAC name of methyl 2-[2-(5,6-difluoropyrimidin-4-yl)oxyphenyl]-3-(fluoromethoxy)prop-2-enoate (CID 67702590) is methyl 2-[2-(5,6-difluoropyrimidin-4-yl)oxyphenyl]-3-(fluoromethoxy)prop-2-enoate.
What is the SMILES notation for methyl 2-[2-(5,6-difluoropyrimidin-4-yl)oxyphenyl]-3-(fluoromethoxy)prop-2-enoate?
The canonical SMILES for methyl 2-[2-(5,6-difluoropyrimidin-4-yl)oxyphenyl]-3-(fluoromethoxy)prop-2-enoate is COC(=O)C(=COCF)c1ccccc1Oc1ncnc(F)c1F.
What is the InChIKey of methyl 2-[2-(5,6-difluoropyrimidin-4-yl)oxyphenyl]-3-(fluoromethoxy)prop-2-enoate?
The InChIKey is FFWUOYAZRFAYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N2O4/c1-22-15(21)10(6-23-7-16)9-4-2-3-5-11(9)24-14-12(17)13(18)19-8-20-14/h2-6,8H,7H2,1H3.
What are the key properties of methyl 2-[2-(5,6-difluoropyrimidin-4-yl)oxyphenyl]-3-(fluoromethoxy)prop-2-enoate?
methyl 2-[2-(5,6-difluoropyrimidin-4-yl)oxyphenyl]-3-(fluoromethoxy)prop-2-enoate has a molecular weight of 340.26 g/mol, XLogP of 3.00, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(5,6-difluoropyrimidin-4-yl)oxyphenyl]-3-(fluoromethoxy)prop-2-enoate is sourced from PubChem (CID 67702590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).