[2-[6-(2-fluorophenoxy)pyrimidin-4-yl]oxy-3-methylphenyl] (E)-3-methoxyprop-2-enoate

C21H17FN2O5 — CID 139724103

IUPAC[2-[6-(2-fluorophenoxy)pyrimidin-4-yl]oxy-3-methylphenyl] (E)-3-methoxyprop-2-enoate
SMILESCO/C=C/C(=O)Oc1cccc(C)c1Oc1cc(Oc2ccccc2F)ncn1
InChIInChI=1S/C21H17FN2O5/c1-14-6-5-9-17(28-20(25)10-11-26-2)21(14)29-19-12-18(23-13-24-19)27-16-8-4-3-7-15(16)22/h3-13H,1-2H3/b11-10+
InChIKeyUXEVPKKIYVGCHT-ZHACJKMWSA-N
MW396.37 g/mol
LogP4.57
Rot. Bonds7

About [2-[6-(2-fluorophenoxy)pyrimidin-4-yl]oxy-3-methylphenyl] (E)-3-methoxyprop-2-enoate

[2-[6-(2-fluorophenoxy)pyrimidin-4-yl]oxy-3-methylphenyl] (E)-3-methoxyprop-2-enoate (PubChem CID 139724103) has the molecular formula C21H17FN2O5 and a molecular weight of 396.37 g/mol. Its IUPAC name is [2-[6-(2-fluorophenoxy)pyrimidin-4-yl]oxy-3-methylphenyl] (E)-3-methoxyprop-2-enoate.

Molecular Properties

Compound Name[2-[6-(2-fluorophenoxy)pyrimidin-4-yl]oxy-3-methylphenyl] (E)-3-methoxyprop-2-enoate
PubChem CID139724103
Molecular FormulaC21H17FN2O5
Molecular Weight396.37 g/mol
Exact Mass396.11
IUPAC Name[2-[6-(2-fluorophenoxy)pyrimidin-4-yl]oxy-3-methylphenyl] (E)-3-methoxyprop-2-enoate
SMILESCO/C=C/C(=O)Oc1cccc(C)c1Oc1cc(Oc2ccccc2F)ncn1
InChIInChI=1S/C21H17FN2O5/c1-14-6-5-9-17(28-20(25)10-11-26-2)21(14)29-19-12-18(23-13-24-19)27-16-8-4-3-7-15(16)22/h3-13H,1-2H3/b11-10+
InChIKeyUXEVPKKIYVGCHT-ZHACJKMWSA-N
XLogP4.57
TPSA79.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.37
LogP ≤ 54.57
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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Frequently Asked Questions

What is the IUPAC name of [2-[6-(2-fluorophenoxy)pyrimidin-4-yl]oxy-3-methylphenyl] (E)-3-methoxyprop-2-enoate?
The IUPAC name of [2-[6-(2-fluorophenoxy)pyrimidin-4-yl]oxy-3-methylphenyl] (E)-3-methoxyprop-2-enoate (CID 139724103) is [2-[6-(2-fluorophenoxy)pyrimidin-4-yl]oxy-3-methylphenyl] (E)-3-methoxyprop-2-enoate.
What is the SMILES notation for [2-[6-(2-fluorophenoxy)pyrimidin-4-yl]oxy-3-methylphenyl] (E)-3-methoxyprop-2-enoate?
The canonical SMILES for [2-[6-(2-fluorophenoxy)pyrimidin-4-yl]oxy-3-methylphenyl] (E)-3-methoxyprop-2-enoate is CO/C=C/C(=O)Oc1cccc(C)c1Oc1cc(Oc2ccccc2F)ncn1.
What is the InChIKey of [2-[6-(2-fluorophenoxy)pyrimidin-4-yl]oxy-3-methylphenyl] (E)-3-methoxyprop-2-enoate?
The InChIKey is UXEVPKKIYVGCHT-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H17FN2O5/c1-14-6-5-9-17(28-20(25)10-11-26-2)21(14)29-19-12-18(23-13-24-19)27-16-8-4-3-7-15(16)22/h3-13H,1-2H3/b11-10+.
What are the key properties of [2-[6-(2-fluorophenoxy)pyrimidin-4-yl]oxy-3-methylphenyl] (E)-3-methoxyprop-2-enoate?
[2-[6-(2-fluorophenoxy)pyrimidin-4-yl]oxy-3-methylphenyl] (E)-3-methoxyprop-2-enoate has a molecular weight of 396.37 g/mol, XLogP of 4.57, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[6-(2-fluorophenoxy)pyrimidin-4-yl]oxy-3-methylphenyl] (E)-3-methoxyprop-2-enoate is sourced from PubChem (CID 139724103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).