methyl (E)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-(3-fluorophenyl)-3-phenylprop-2-enoate

C22H19FN2O3 — CID 54767874

IUPACmethyl (E)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-(3-fluorophenyl)-3-phenylprop-2-enoate
SMILESCOC(=O)/C(Oc1nc(C)cc(C)n1)=C(/c1ccccc1)c1cccc(F)c1
InChIInChI=1S/C22H19FN2O3/c1-14-12-15(2)25-22(24-14)28-20(21(26)27-3)19(16-8-5-4-6-9-16)17-10-7-11-18(23)13-17/h4-13H,1-3H3/b20-19+
InChIKeyLEFNYAGNIXEUHZ-FMQUCBEESA-N
MW378.40 g/mol
LogP4.24
Rot. Bonds5

About methyl (E)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-(3-fluorophenyl)-3-phenylprop-2-enoate

methyl (E)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-(3-fluorophenyl)-3-phenylprop-2-enoate (PubChem CID 54767874) has the molecular formula C22H19FN2O3 and a molecular weight of 378.40 g/mol. Its IUPAC name is methyl (E)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-(3-fluorophenyl)-3-phenylprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-(3-fluorophenyl)-3-phenylprop-2-enoate
PubChem CID54767874
Molecular FormulaC22H19FN2O3
Molecular Weight378.40 g/mol
Exact Mass378.14
IUPAC Namemethyl (E)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-(3-fluorophenyl)-3-phenylprop-2-enoate
SMILESCOC(=O)/C(Oc1nc(C)cc(C)n1)=C(/c1ccccc1)c1cccc(F)c1
InChIInChI=1S/C22H19FN2O3/c1-14-12-15(2)25-22(24-14)28-20(21(26)27-3)19(16-8-5-4-6-9-16)17-10-7-11-18(23)13-17/h4-13H,1-3H3/b20-19+
InChIKeyLEFNYAGNIXEUHZ-FMQUCBEESA-N
XLogP4.24
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.40
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-(3-fluorophenyl)-3-phenylprop-2-enoate?
The IUPAC name of methyl (E)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-(3-fluorophenyl)-3-phenylprop-2-enoate (CID 54767874) is methyl (E)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-(3-fluorophenyl)-3-phenylprop-2-enoate.
What is the SMILES notation for methyl (E)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-(3-fluorophenyl)-3-phenylprop-2-enoate?
The canonical SMILES for methyl (E)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-(3-fluorophenyl)-3-phenylprop-2-enoate is COC(=O)/C(Oc1nc(C)cc(C)n1)=C(/c1ccccc1)c1cccc(F)c1.
What is the InChIKey of methyl (E)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-(3-fluorophenyl)-3-phenylprop-2-enoate?
The InChIKey is LEFNYAGNIXEUHZ-FMQUCBEESA-N. The full InChI is InChI=1S/C22H19FN2O3/c1-14-12-15(2)25-22(24-14)28-20(21(26)27-3)19(16-8-5-4-6-9-16)17-10-7-11-18(23)13-17/h4-13H,1-3H3/b20-19+.
What are the key properties of methyl (E)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-(3-fluorophenyl)-3-phenylprop-2-enoate?
methyl (E)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-(3-fluorophenyl)-3-phenylprop-2-enoate has a molecular weight of 378.40 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-(3-fluorophenyl)-3-phenylprop-2-enoate is sourced from PubChem (CID 54767874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).