2-[3-[3-[3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoxy]phenyl]phenyl]acetic acid

C23H18F3NO3 — CID 91236588

IUPAC2-[3-[3-[3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoxy]phenyl]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(-c2cccc(OCC=Cc3ccc(C(F)(F)F)nc3)c2)c1
InChIInChI=1S/C23H18F3NO3/c24-23(25,26)21-10-9-16(15-27-21)5-3-11-30-20-8-2-7-19(14-20)18-6-1-4-17(12-18)13-22(28)29/h1-10,12,14-15H,11,13H2,(H,28,29)
InChIKeyWBAUIXXJLLVVPK-UHFFFAOYSA-N
MW413.40 g/mol
LogP5.49
Rot. Bonds7

About 2-[3-[3-[3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoxy]phenyl]phenyl]acetic acid

2-[3-[3-[3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoxy]phenyl]phenyl]acetic acid (PubChem CID 91236588) has the molecular formula C23H18F3NO3 and a molecular weight of 413.40 g/mol. Its IUPAC name is 2-[3-[3-[3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoxy]phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[3-[3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoxy]phenyl]phenyl]acetic acid
PubChem CID91236588
Molecular FormulaC23H18F3NO3
Molecular Weight413.40 g/mol
Exact Mass413.12
IUPAC Name2-[3-[3-[3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoxy]phenyl]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(-c2cccc(OCC=Cc3ccc(C(F)(F)F)nc3)c2)c1
InChIInChI=1S/C23H18F3NO3/c24-23(25,26)21-10-9-16(15-27-21)5-3-11-30-20-8-2-7-19(14-20)18-6-1-4-17(12-18)13-22(28)29/h1-10,12,14-15H,11,13H2,(H,28,29)
InChIKeyWBAUIXXJLLVVPK-UHFFFAOYSA-N
XLogP5.49
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.40
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoxy]phenyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[3-[3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoxy]phenyl]phenyl]acetic acid (CID 91236588) is 2-[3-[3-[3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoxy]phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[3-[3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoxy]phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[3-[3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoxy]phenyl]phenyl]acetic acid is O=C(O)Cc1cccc(-c2cccc(OCC=Cc3ccc(C(F)(F)F)nc3)c2)c1.
What is the InChIKey of 2-[3-[3-[3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoxy]phenyl]phenyl]acetic acid?
The InChIKey is WBAUIXXJLLVVPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3NO3/c24-23(25,26)21-10-9-16(15-27-21)5-3-11-30-20-8-2-7-19(14-20)18-6-1-4-17(12-18)13-22(28)29/h1-10,12,14-15H,11,13H2,(H,28,29).
What are the key properties of 2-[3-[3-[3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoxy]phenyl]phenyl]acetic acid?
2-[3-[3-[3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoxy]phenyl]phenyl]acetic acid has a molecular weight of 413.40 g/mol, XLogP of 5.49, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoxy]phenyl]phenyl]acetic acid is sourced from PubChem (CID 91236588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).