methyl 3-[4-[[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]phenyl]propanoate

C23H20F3NO3 — CID 23159947

IUPACmethyl 3-[4-[[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(OCc2cccc(-c3ccc(C(F)(F)F)cn3)c2)cc1
InChIInChI=1S/C23H20F3NO3/c1-29-22(28)12-7-16-5-9-20(10-6-16)30-15-17-3-2-4-18(13-17)21-11-8-19(14-27-21)23(24,25)26/h2-6,8-11,13-14H,7,12,15H2,1H3
InChIKeyLTEDSZHHWNWTPY-UHFFFAOYSA-N
MW415.41 g/mol
LogP5.45
Rot. Bonds7

About methyl 3-[4-[[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]phenyl]propanoate

methyl 3-[4-[[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]phenyl]propanoate (PubChem CID 23159947) has the molecular formula C23H20F3NO3 and a molecular weight of 415.41 g/mol. Its IUPAC name is methyl 3-[4-[[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]phenyl]propanoate
PubChem CID23159947
Molecular FormulaC23H20F3NO3
Molecular Weight415.41 g/mol
Exact Mass415.14
IUPAC Namemethyl 3-[4-[[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(OCc2cccc(-c3ccc(C(F)(F)F)cn3)c2)cc1
InChIInChI=1S/C23H20F3NO3/c1-29-22(28)12-7-16-5-9-20(10-6-16)30-15-17-3-2-4-18(13-17)21-11-8-19(14-27-21)23(24,25)26/h2-6,8-11,13-14H,7,12,15H2,1H3
InChIKeyLTEDSZHHWNWTPY-UHFFFAOYSA-N
XLogP5.45
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.41
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]phenyl]propanoate?
The IUPAC name of methyl 3-[4-[[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]phenyl]propanoate (CID 23159947) is methyl 3-[4-[[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]phenyl]propanoate?
The canonical SMILES for methyl 3-[4-[[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]phenyl]propanoate is COC(=O)CCc1ccc(OCc2cccc(-c3ccc(C(F)(F)F)cn3)c2)cc1.
What is the InChIKey of methyl 3-[4-[[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]phenyl]propanoate?
The InChIKey is LTEDSZHHWNWTPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3NO3/c1-29-22(28)12-7-16-5-9-20(10-6-16)30-15-17-3-2-4-18(13-17)21-11-8-19(14-27-21)23(24,25)26/h2-6,8-11,13-14H,7,12,15H2,1H3.
What are the key properties of methyl 3-[4-[[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]phenyl]propanoate?
methyl 3-[4-[[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]phenyl]propanoate has a molecular weight of 415.41 g/mol, XLogP of 5.45, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]phenyl]propanoate is sourced from PubChem (CID 23159947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).