ethyl 2-[3-[4-[[3-(4-methylpyrimidin-5-yl)phenyl]methoxy]phenyl]oxetan-3-yl]oxyacetate

C25H26N2O5 — CID 86302237

IUPACethyl 2-[3-[4-[[3-(4-methylpyrimidin-5-yl)phenyl]methoxy]phenyl]oxetan-3-yl]oxyacetate
SMILESCCOC(=O)COC1(c2ccc(OCc3cccc(-c4cncnc4C)c3)cc2)COC1
InChIInChI=1S/C25H26N2O5/c1-3-30-24(28)14-32-25(15-29-16-25)21-7-9-22(10-8-21)31-13-19-5-4-6-20(11-19)23-12-26-17-27-18(23)2/h4-12,17H,3,13-16H2,1-2H3
InChIKeyGWWGOJPHRZAGQQ-UHFFFAOYSA-N
MW434.49 g/mol
LogP3.84
Rot. Bonds9

About ethyl 2-[3-[4-[[3-(4-methylpyrimidin-5-yl)phenyl]methoxy]phenyl]oxetan-3-yl]oxyacetate

ethyl 2-[3-[4-[[3-(4-methylpyrimidin-5-yl)phenyl]methoxy]phenyl]oxetan-3-yl]oxyacetate (PubChem CID 86302237) has the molecular formula C25H26N2O5 and a molecular weight of 434.49 g/mol. Its IUPAC name is ethyl 2-[3-[4-[[3-(4-methylpyrimidin-5-yl)phenyl]methoxy]phenyl]oxetan-3-yl]oxyacetate.

Molecular Properties

Compound Nameethyl 2-[3-[4-[[3-(4-methylpyrimidin-5-yl)phenyl]methoxy]phenyl]oxetan-3-yl]oxyacetate
PubChem CID86302237
Molecular FormulaC25H26N2O5
Molecular Weight434.49 g/mol
Exact Mass434.18
IUPAC Nameethyl 2-[3-[4-[[3-(4-methylpyrimidin-5-yl)phenyl]methoxy]phenyl]oxetan-3-yl]oxyacetate
SMILESCCOC(=O)COC1(c2ccc(OCc3cccc(-c4cncnc4C)c3)cc2)COC1
InChIInChI=1S/C25H26N2O5/c1-3-30-24(28)14-32-25(15-29-16-25)21-7-9-22(10-8-21)31-13-19-5-4-6-20(11-19)23-12-26-17-27-18(23)2/h4-12,17H,3,13-16H2,1-2H3
InChIKeyGWWGOJPHRZAGQQ-UHFFFAOYSA-N
XLogP3.84
TPSA79.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[4-[[3-(4-methylpyrimidin-5-yl)phenyl]methoxy]phenyl]oxetan-3-yl]oxyacetate?
The IUPAC name of ethyl 2-[3-[4-[[3-(4-methylpyrimidin-5-yl)phenyl]methoxy]phenyl]oxetan-3-yl]oxyacetate (CID 86302237) is ethyl 2-[3-[4-[[3-(4-methylpyrimidin-5-yl)phenyl]methoxy]phenyl]oxetan-3-yl]oxyacetate.
What is the SMILES notation for ethyl 2-[3-[4-[[3-(4-methylpyrimidin-5-yl)phenyl]methoxy]phenyl]oxetan-3-yl]oxyacetate?
The canonical SMILES for ethyl 2-[3-[4-[[3-(4-methylpyrimidin-5-yl)phenyl]methoxy]phenyl]oxetan-3-yl]oxyacetate is CCOC(=O)COC1(c2ccc(OCc3cccc(-c4cncnc4C)c3)cc2)COC1.
What is the InChIKey of ethyl 2-[3-[4-[[3-(4-methylpyrimidin-5-yl)phenyl]methoxy]phenyl]oxetan-3-yl]oxyacetate?
The InChIKey is GWWGOJPHRZAGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O5/c1-3-30-24(28)14-32-25(15-29-16-25)21-7-9-22(10-8-21)31-13-19-5-4-6-20(11-19)23-12-26-17-27-18(23)2/h4-12,17H,3,13-16H2,1-2H3.
What are the key properties of ethyl 2-[3-[4-[[3-(4-methylpyrimidin-5-yl)phenyl]methoxy]phenyl]oxetan-3-yl]oxyacetate?
ethyl 2-[3-[4-[[3-(4-methylpyrimidin-5-yl)phenyl]methoxy]phenyl]oxetan-3-yl]oxyacetate has a molecular weight of 434.49 g/mol, XLogP of 3.84, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[4-[[3-(4-methylpyrimidin-5-yl)phenyl]methoxy]phenyl]oxetan-3-yl]oxyacetate is sourced from PubChem (CID 86302237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).