methyl 4-[4-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]phenyl]benzoate

C26H24F3NO7 — CID 171558648

IUPACmethyl 4-[4-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(OC[C@H]3OC[C@H](Oc4cccc(C(F)(F)F)n4)[C@@H](O)[C@H]3O)cc2)cc1
InChIInChI=1S/C26H24F3NO7/c1-34-25(33)17-7-5-15(6-8-17)16-9-11-18(12-10-16)35-13-19-23(31)24(32)20(14-36-19)37-22-4-2-3-21(30-22)26(27,28)29/h2-12,19-20,23-24,31-32H,13-14H2,1H3/t19-,20+,23+,24-/m1/s1
InChIKeyZFIZMHSRMJDIML-CDPNLFKUSA-N
MW519.47 g/mol
LogP3.50
Rot. Bonds7

About methyl 4-[4-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]phenyl]benzoate

methyl 4-[4-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]phenyl]benzoate (PubChem CID 171558648) has the molecular formula C26H24F3NO7 and a molecular weight of 519.47 g/mol. Its IUPAC name is methyl 4-[4-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]phenyl]benzoate
PubChem CID171558648
Molecular FormulaC26H24F3NO7
Molecular Weight519.47 g/mol
Exact Mass519.15
IUPAC Namemethyl 4-[4-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(OC[C@H]3OC[C@H](Oc4cccc(C(F)(F)F)n4)[C@@H](O)[C@H]3O)cc2)cc1
InChIInChI=1S/C26H24F3NO7/c1-34-25(33)17-7-5-15(6-8-17)16-9-11-18(12-10-16)35-13-19-23(31)24(32)20(14-36-19)37-22-4-2-3-21(30-22)26(27,28)29/h2-12,19-20,23-24,31-32H,13-14H2,1H3/t19-,20+,23+,24-/m1/s1
InChIKeyZFIZMHSRMJDIML-CDPNLFKUSA-N
XLogP3.50
TPSA107.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.47
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 4-[4-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]phenyl]benzoate with MolForge

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Related Compounds

Picoxystrobin metabolite 12
CID 138394699
6-[4-(4-Methoxy-phenyl)-6-phenyl-pyridin-2-yloxy]-2-methyl-hexanoic acid
CID 10046878
6-[6-Phenyl-4-(4-trifluoromethyl-phenyl)-pyridin-2-yloxy]-hexanoic acid
CID 10071290
6-[6-(4-Methoxy-phenyl)-4-phenyl-pyridin-2-yloxy]-hexanoic acid
CID 11741184
lithium 3-[2-[6-[(E)-3-(3-butoxyphenyl)-3-hydroxyprop-1-enyl]-2-pyridinyl]-1-hydroxyethyl]benzoate
CID 23672807
Lithium 3-[2-[6-[3-(3-butoxyphenyl)-3-hydroxypropyl]-2-pyridinyl]-1-hydroxyethyl]benzoate
CID 23672808
6-[4-Phenyl-6-(4-trifluoromethyl-phenyl)-pyridin-2-yloxy]-hexanoic acid
CID 9980059
4-[(1S)-1,2-dihydroxyethyl]-6-[4-[3-(trifluoromethoxy)phenoxy]phenyl]pyridine-2-carboxamide
CID 66801403
4-[(1R)-1,2-dihydroxyethyl]-6-[4-[3-(trifluoromethoxy)phenoxy]phenyl]pyridine-2-carboxamide
CID 66801559
(R)-2,3-dihydroxy-1-(6-(4-(4-
CID 71735260
US9611222, Example 95
CID 118370671
US10752596, Example 104
CID 138532499

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]phenyl]benzoate?
The IUPAC name of methyl 4-[4-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]phenyl]benzoate (CID 171558648) is methyl 4-[4-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]phenyl]benzoate.
What is the SMILES notation for methyl 4-[4-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]phenyl]benzoate?
The canonical SMILES for methyl 4-[4-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]phenyl]benzoate is COC(=O)c1ccc(-c2ccc(OC[C@H]3OC[C@H](Oc4cccc(C(F)(F)F)n4)[C@@H](O)[C@H]3O)cc2)cc1.
What is the InChIKey of methyl 4-[4-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]phenyl]benzoate?
The InChIKey is ZFIZMHSRMJDIML-CDPNLFKUSA-N. The full InChI is InChI=1S/C26H24F3NO7/c1-34-25(33)17-7-5-15(6-8-17)16-9-11-18(12-10-16)35-13-19-23(31)24(32)20(14-36-19)37-22-4-2-3-21(30-22)26(27,28)29/h2-12,19-20,23-24,31-32H,13-14H2,1H3/t19-,20+,23+,24-/m1/s1.
What are the key properties of methyl 4-[4-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]phenyl]benzoate?
methyl 4-[4-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]phenyl]benzoate has a molecular weight of 519.47 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]phenyl]benzoate is sourced from PubChem (CID 171558648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).