[6-(2,6-difluorophenoxy)pyrimidin-4-yl] 3-phenylmethoxyprop-2-eneperoxoate

C20H14F2N2O5 — CID 173059927

IUPAC[6-(2,6-difluorophenoxy)pyrimidin-4-yl] 3-phenylmethoxyprop-2-eneperoxoate
SMILESO=C(C=COCc1ccccc1)OOc1cc(Oc2c(F)cccc2F)ncn1
InChIInChI=1S/C20H14F2N2O5/c21-15-7-4-8-16(22)20(15)27-17-11-18(24-13-23-17)28-29-19(25)9-10-26-12-14-5-2-1-3-6-14/h1-11,13H,12H2
InChIKeyQUZIKXPXRFMWHK-UHFFFAOYSA-N
MW400.34 g/mol
LogP4.11
Rot. Bonds8

About [6-(2,6-difluorophenoxy)pyrimidin-4-yl] 3-phenylmethoxyprop-2-eneperoxoate

[6-(2,6-difluorophenoxy)pyrimidin-4-yl] 3-phenylmethoxyprop-2-eneperoxoate (PubChem CID 173059927) has the molecular formula C20H14F2N2O5 and a molecular weight of 400.34 g/mol. Its IUPAC name is [6-(2,6-difluorophenoxy)pyrimidin-4-yl] 3-phenylmethoxyprop-2-eneperoxoate.

Molecular Properties

Compound Name[6-(2,6-difluorophenoxy)pyrimidin-4-yl] 3-phenylmethoxyprop-2-eneperoxoate
PubChem CID173059927
Molecular FormulaC20H14F2N2O5
Molecular Weight400.34 g/mol
Exact Mass400.09
IUPAC Name[6-(2,6-difluorophenoxy)pyrimidin-4-yl] 3-phenylmethoxyprop-2-eneperoxoate
SMILESO=C(C=COCc1ccccc1)OOc1cc(Oc2c(F)cccc2F)ncn1
InChIInChI=1S/C20H14F2N2O5/c21-15-7-4-8-16(22)20(15)27-17-11-18(24-13-23-17)28-29-19(25)9-10-26-12-14-5-2-1-3-6-14/h1-11,13H,12H2
InChIKeyQUZIKXPXRFMWHK-UHFFFAOYSA-N
XLogP4.11
TPSA79.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.34
LogP ≤ 54.11
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-(2,6-difluorophenoxy)pyrimidin-4-yl] 3-phenylmethoxyprop-2-eneperoxoate?
The IUPAC name of [6-(2,6-difluorophenoxy)pyrimidin-4-yl] 3-phenylmethoxyprop-2-eneperoxoate (CID 173059927) is [6-(2,6-difluorophenoxy)pyrimidin-4-yl] 3-phenylmethoxyprop-2-eneperoxoate.
What is the SMILES notation for [6-(2,6-difluorophenoxy)pyrimidin-4-yl] 3-phenylmethoxyprop-2-eneperoxoate?
The canonical SMILES for [6-(2,6-difluorophenoxy)pyrimidin-4-yl] 3-phenylmethoxyprop-2-eneperoxoate is O=C(C=COCc1ccccc1)OOc1cc(Oc2c(F)cccc2F)ncn1.
What is the InChIKey of [6-(2,6-difluorophenoxy)pyrimidin-4-yl] 3-phenylmethoxyprop-2-eneperoxoate?
The InChIKey is QUZIKXPXRFMWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F2N2O5/c21-15-7-4-8-16(22)20(15)27-17-11-18(24-13-23-17)28-29-19(25)9-10-26-12-14-5-2-1-3-6-14/h1-11,13H,12H2.
What are the key properties of [6-(2,6-difluorophenoxy)pyrimidin-4-yl] 3-phenylmethoxyprop-2-eneperoxoate?
[6-(2,6-difluorophenoxy)pyrimidin-4-yl] 3-phenylmethoxyprop-2-eneperoxoate has a molecular weight of 400.34 g/mol, XLogP of 4.11, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2,6-difluorophenoxy)pyrimidin-4-yl] 3-phenylmethoxyprop-2-eneperoxoate is sourced from PubChem (CID 173059927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).