4-[[5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2-pyridinyl]oxy]-2,3-dihydroinden-1-one

C23H16F3NO2 — CID 18673891

IUPAC4-[[5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2-pyridinyl]oxy]-2,3-dihydroinden-1-one
SMILESO=C1CCc2c(Oc3ccc(/C=C/c4ccc(C(F)(F)F)cc4)cn3)cccc21
InChIInChI=1S/C23H16F3NO2/c24-23(25,26)17-9-6-15(7-10-17)4-5-16-8-13-22(27-14-16)29-21-3-1-2-18-19(21)11-12-20(18)28/h1-10,13-14H,11-12H2/b5-4+
InChIKeyOEJNZYYYQQQGOS-SNAWJCMRSA-N
MW395.38 g/mol
LogP6.19
Rot. Bonds4

About 4-[[5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2-pyridinyl]oxy]-2,3-dihydroinden-1-one

4-[[5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2-pyridinyl]oxy]-2,3-dihydroinden-1-one (PubChem CID 18673891) has the molecular formula C23H16F3NO2 and a molecular weight of 395.38 g/mol. Its IUPAC name is 4-[[5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2-pyridinyl]oxy]-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name4-[[5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2-pyridinyl]oxy]-2,3-dihydroinden-1-one
PubChem CID18673891
Molecular FormulaC23H16F3NO2
Molecular Weight395.38 g/mol
Exact Mass395.11
IUPAC Name4-[[5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2-pyridinyl]oxy]-2,3-dihydroinden-1-one
SMILESO=C1CCc2c(Oc3ccc(/C=C/c4ccc(C(F)(F)F)cc4)cn3)cccc21
InChIInChI=1S/C23H16F3NO2/c24-23(25,26)17-9-6-15(7-10-17)4-5-16-8-13-22(27-14-16)29-21-3-1-2-18-19(21)11-12-20(18)28/h1-10,13-14H,11-12H2/b5-4+
InChIKeyOEJNZYYYQQQGOS-SNAWJCMRSA-N
XLogP6.19
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.38
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2-pyridinyl]oxy]-2,3-dihydroinden-1-one?
The IUPAC name of 4-[[5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2-pyridinyl]oxy]-2,3-dihydroinden-1-one (CID 18673891) is 4-[[5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2-pyridinyl]oxy]-2,3-dihydroinden-1-one.
What is the SMILES notation for 4-[[5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2-pyridinyl]oxy]-2,3-dihydroinden-1-one?
The canonical SMILES for 4-[[5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2-pyridinyl]oxy]-2,3-dihydroinden-1-one is O=C1CCc2c(Oc3ccc(/C=C/c4ccc(C(F)(F)F)cc4)cn3)cccc21.
What is the InChIKey of 4-[[5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2-pyridinyl]oxy]-2,3-dihydroinden-1-one?
The InChIKey is OEJNZYYYQQQGOS-SNAWJCMRSA-N. The full InChI is InChI=1S/C23H16F3NO2/c24-23(25,26)17-9-6-15(7-10-17)4-5-16-8-13-22(27-14-16)29-21-3-1-2-18-19(21)11-12-20(18)28/h1-10,13-14H,11-12H2/b5-4+.
What are the key properties of 4-[[5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2-pyridinyl]oxy]-2,3-dihydroinden-1-one?
4-[[5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2-pyridinyl]oxy]-2,3-dihydroinden-1-one has a molecular weight of 395.38 g/mol, XLogP of 6.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2-pyridinyl]oxy]-2,3-dihydroinden-1-one is sourced from PubChem (CID 18673891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).