2-[4-[(1R)-2-ethoxy-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]ethoxy]-2-methylphenoxy]acetic acid

C25H24F3NO5 — CID 10005149

IUPAC2-[4-[(1R)-2-ethoxy-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]ethoxy]-2-methylphenoxy]acetic acid
SMILESCCOC[C@H](Oc1ccc(OCC(=O)O)c(C)c1)c1cccc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C25H24F3NO5/c1-3-32-14-23(34-19-11-12-22(16(2)13-19)33-15-24(30)31)21-6-4-5-20(29-21)17-7-9-18(10-8-17)25(26,27)28/h4-13,23H,3,14-15H2,1-2H3,(H,30,31)/t23-/m0/s1
InChIKeyVZFFVWXZGCVGFI-QHCPKHFHSA-N
MW475.46 g/mol
LogP5.70
Rot. Bonds10

About 2-[4-[(1R)-2-ethoxy-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]ethoxy]-2-methylphenoxy]acetic acid

2-[4-[(1R)-2-ethoxy-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]ethoxy]-2-methylphenoxy]acetic acid (PubChem CID 10005149) has the molecular formula C25H24F3NO5 and a molecular weight of 475.46 g/mol. Its IUPAC name is 2-[4-[(1R)-2-ethoxy-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]ethoxy]-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(1R)-2-ethoxy-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]ethoxy]-2-methylphenoxy]acetic acid
PubChem CID10005149
Molecular FormulaC25H24F3NO5
Molecular Weight475.46 g/mol
Exact Mass475.16
IUPAC Name2-[4-[(1R)-2-ethoxy-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]ethoxy]-2-methylphenoxy]acetic acid
SMILESCCOC[C@H](Oc1ccc(OCC(=O)O)c(C)c1)c1cccc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C25H24F3NO5/c1-3-32-14-23(34-19-11-12-22(16(2)13-19)33-15-24(30)31)21-6-4-5-20(29-21)17-7-9-18(10-8-17)25(26,27)28/h4-13,23H,3,14-15H2,1-2H3,(H,30,31)/t23-/m0/s1
InChIKeyVZFFVWXZGCVGFI-QHCPKHFHSA-N
XLogP5.70
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.46
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1R)-2-ethoxy-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]ethoxy]-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[(1R)-2-ethoxy-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]ethoxy]-2-methylphenoxy]acetic acid (CID 10005149) is 2-[4-[(1R)-2-ethoxy-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]ethoxy]-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(1R)-2-ethoxy-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]ethoxy]-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[(1R)-2-ethoxy-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]ethoxy]-2-methylphenoxy]acetic acid is CCOC[C@H](Oc1ccc(OCC(=O)O)c(C)c1)c1cccc(-c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 2-[4-[(1R)-2-ethoxy-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]ethoxy]-2-methylphenoxy]acetic acid?
The InChIKey is VZFFVWXZGCVGFI-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H24F3NO5/c1-3-32-14-23(34-19-11-12-22(16(2)13-19)33-15-24(30)31)21-6-4-5-20(29-21)17-7-9-18(10-8-17)25(26,27)28/h4-13,23H,3,14-15H2,1-2H3,(H,30,31)/t23-/m0/s1.
What are the key properties of 2-[4-[(1R)-2-ethoxy-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]ethoxy]-2-methylphenoxy]acetic acid?
2-[4-[(1R)-2-ethoxy-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]ethoxy]-2-methylphenoxy]acetic acid has a molecular weight of 475.46 g/mol, XLogP of 5.70, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1R)-2-ethoxy-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]ethoxy]-2-methylphenoxy]acetic acid is sourced from PubChem (CID 10005149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).