methyl (E)-3-methoxy-2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-2-yl]oxyphenyl]prop-2-enoate

C18H17F3N2O5 — CID 22882972

IUPACmethyl (E)-3-methoxy-2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-2-yl]oxyphenyl]prop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1ccccc1Oc1nccc(OC(C)C(F)(F)F)n1
InChIInChI=1S/C18H17F3N2O5/c1-11(18(19,20)21)27-15-8-9-22-17(23-15)28-14-7-5-4-6-12(14)13(10-25-2)16(24)26-3/h4-11H,1-3H3/b13-10+
InChIKeyJLQIOLKPMZMHCA-JLHYYAGUSA-N
MW398.34 g/mol
LogP3.76
Rot. Bonds7

About methyl (E)-3-methoxy-2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-2-yl]oxyphenyl]prop-2-enoate

methyl (E)-3-methoxy-2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-2-yl]oxyphenyl]prop-2-enoate (PubChem CID 22882972) has the molecular formula C18H17F3N2O5 and a molecular weight of 398.34 g/mol. Its IUPAC name is methyl (E)-3-methoxy-2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-2-yl]oxyphenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-methoxy-2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-2-yl]oxyphenyl]prop-2-enoate
PubChem CID22882972
Molecular FormulaC18H17F3N2O5
Molecular Weight398.34 g/mol
Exact Mass398.11
IUPAC Namemethyl (E)-3-methoxy-2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-2-yl]oxyphenyl]prop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1ccccc1Oc1nccc(OC(C)C(F)(F)F)n1
InChIInChI=1S/C18H17F3N2O5/c1-11(18(19,20)21)27-15-8-9-22-17(23-15)28-14-7-5-4-6-12(14)13(10-25-2)16(24)26-3/h4-11H,1-3H3/b13-10+
InChIKeyJLQIOLKPMZMHCA-JLHYYAGUSA-N
XLogP3.76
TPSA79.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.34
LogP ≤ 53.76
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-methoxy-2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-2-yl]oxyphenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-methoxy-2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-2-yl]oxyphenyl]prop-2-enoate (CID 22882972) is methyl (E)-3-methoxy-2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-2-yl]oxyphenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-methoxy-2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-2-yl]oxyphenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-methoxy-2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-2-yl]oxyphenyl]prop-2-enoate is CO/C=C(/C(=O)OC)c1ccccc1Oc1nccc(OC(C)C(F)(F)F)n1.
What is the InChIKey of methyl (E)-3-methoxy-2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-2-yl]oxyphenyl]prop-2-enoate?
The InChIKey is JLQIOLKPMZMHCA-JLHYYAGUSA-N. The full InChI is InChI=1S/C18H17F3N2O5/c1-11(18(19,20)21)27-15-8-9-22-17(23-15)28-14-7-5-4-6-12(14)13(10-25-2)16(24)26-3/h4-11H,1-3H3/b13-10+.
What are the key properties of methyl (E)-3-methoxy-2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-2-yl]oxyphenyl]prop-2-enoate?
methyl (E)-3-methoxy-2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-2-yl]oxyphenyl]prop-2-enoate has a molecular weight of 398.34 g/mol, XLogP of 3.76, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-methoxy-2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-2-yl]oxyphenyl]prop-2-enoate is sourced from PubChem (CID 22882972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).