[2-(2,6-difluorophenoxy)-6-pyrimidin-4-yloxyphenyl] 3-methoxyprop-2-enoate

C20H14F2N2O5 — CID 67279522

IUPAC[2-(2,6-difluorophenoxy)-6-pyrimidin-4-yloxyphenyl] 3-methoxyprop-2-enoate
SMILESCOC=CC(=O)Oc1c(Oc2ccncn2)cccc1Oc1c(F)cccc1F
InChIInChI=1S/C20H14F2N2O5/c1-26-11-9-18(25)29-20-15(27-17-8-10-23-12-24-17)6-3-7-16(20)28-19-13(21)4-2-5-14(19)22/h2-12H,1H3
InChIKeyLSMLOQQJPNLPIH-UHFFFAOYSA-N
MW400.34 g/mol
LogP4.40
Rot. Bonds7

About [2-(2,6-difluorophenoxy)-6-pyrimidin-4-yloxyphenyl] 3-methoxyprop-2-enoate

[2-(2,6-difluorophenoxy)-6-pyrimidin-4-yloxyphenyl] 3-methoxyprop-2-enoate (PubChem CID 67279522) has the molecular formula C20H14F2N2O5 and a molecular weight of 400.34 g/mol. Its IUPAC name is [2-(2,6-difluorophenoxy)-6-pyrimidin-4-yloxyphenyl] 3-methoxyprop-2-enoate.

Molecular Properties

Compound Name[2-(2,6-difluorophenoxy)-6-pyrimidin-4-yloxyphenyl] 3-methoxyprop-2-enoate
PubChem CID67279522
Molecular FormulaC20H14F2N2O5
Molecular Weight400.34 g/mol
Exact Mass400.09
IUPAC Name[2-(2,6-difluorophenoxy)-6-pyrimidin-4-yloxyphenyl] 3-methoxyprop-2-enoate
SMILESCOC=CC(=O)Oc1c(Oc2ccncn2)cccc1Oc1c(F)cccc1F
InChIInChI=1S/C20H14F2N2O5/c1-26-11-9-18(25)29-20-15(27-17-8-10-23-12-24-17)6-3-7-16(20)28-19-13(21)4-2-5-14(19)22/h2-12H,1H3
InChIKeyLSMLOQQJPNLPIH-UHFFFAOYSA-N
XLogP4.40
TPSA79.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.34
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[3-(2,2-Dimethylpropanoyloxy)-2-[di(propan-2-yl)-pyrimidin-2-ylsilyl]-4-fluorophenyl] 2,2-dimethylpropanoate
CID 135067045
[3-(2,2-Dimethylpropanoyloxy)-2-[di(propan-2-yl)-pyrimidin-2-ylsilyl]-5-fluorophenyl] 2,2-dimethylpropanoate
CID 135068093
2-[4-(2,6-Dimethoxyphenoxy)piperidin-1-yl]pyrimidine
CID 56796871
[2-(2-Fluorophenoxy)-6-pyrimidin-4-yloxyphenyl] 3-methoxyprop-2-enoate
CID 67278843
4-[4-Methoxy-2-phenylmethoxy-3-(trifluoromethyl)phenoxy]pyrimidine
CID 67655760
4-[2-Phenylmethoxy-4-prop-2-enoxy-3-(trifluoromethyl)phenoxy]pyrimidine
CID 67655849
[2-[4-(2,2,2-Trifluoroethoxy)pyrimidin-2-yl]oxyphenyl] 2-methoxyiminopropanoate
CID 88188187
[2-[6-(2-fluorophenoxy)pyrimidin-4-yl]oxy-3-methylphenyl] (E)-3-methoxyprop-2-enoate
CID 139724103
4-(3-Fluoro-2-methoxyphenoxy)-2-methylpyrimidine
CID 149953855
4-(2-Methoxyphenoxy)-2-(trifluoromethyl)pyrimidine
CID 151810244
2-Chloro-4-(4-fluoro-3-methoxyphenoxy)pyrimidine
CID 166799666
2-Chloro-4-(2,4-difluoro-3-methoxyphenoxy)pyrimidine
CID 166799792

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-difluorophenoxy)-6-pyrimidin-4-yloxyphenyl] 3-methoxyprop-2-enoate?
The IUPAC name of [2-(2,6-difluorophenoxy)-6-pyrimidin-4-yloxyphenyl] 3-methoxyprop-2-enoate (CID 67279522) is [2-(2,6-difluorophenoxy)-6-pyrimidin-4-yloxyphenyl] 3-methoxyprop-2-enoate.
What is the SMILES notation for [2-(2,6-difluorophenoxy)-6-pyrimidin-4-yloxyphenyl] 3-methoxyprop-2-enoate?
The canonical SMILES for [2-(2,6-difluorophenoxy)-6-pyrimidin-4-yloxyphenyl] 3-methoxyprop-2-enoate is COC=CC(=O)Oc1c(Oc2ccncn2)cccc1Oc1c(F)cccc1F.
What is the InChIKey of [2-(2,6-difluorophenoxy)-6-pyrimidin-4-yloxyphenyl] 3-methoxyprop-2-enoate?
The InChIKey is LSMLOQQJPNLPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F2N2O5/c1-26-11-9-18(25)29-20-15(27-17-8-10-23-12-24-17)6-3-7-16(20)28-19-13(21)4-2-5-14(19)22/h2-12H,1H3.
What are the key properties of [2-(2,6-difluorophenoxy)-6-pyrimidin-4-yloxyphenyl] 3-methoxyprop-2-enoate?
[2-(2,6-difluorophenoxy)-6-pyrimidin-4-yloxyphenyl] 3-methoxyprop-2-enoate has a molecular weight of 400.34 g/mol, XLogP of 4.40, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-difluorophenoxy)-6-pyrimidin-4-yloxyphenyl] 3-methoxyprop-2-enoate is sourced from PubChem (CID 67279522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).