2-[2-ethyl-5-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-3-hydroxycyclopent-2-en-1-one

C19H15F4NO3 — CID 58061521

IUPAC2-[2-ethyl-5-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-3-hydroxycyclopent-2-en-1-one
SMILESCCc1ccc(Oc2ncc(C(F)(F)F)cc2F)cc1C1=C(O)CCC1=O
InChIInChI=1S/C19H15F4NO3/c1-2-10-3-4-12(8-13(10)17-15(25)5-6-16(17)26)27-18-14(20)7-11(9-24-18)19(21,22)23/h3-4,7-9,25H,2,5-6H2,1H3
InChIKeySTHLLVSNVOAKKZ-UHFFFAOYSA-N
MW381.33 g/mol
LogP5.23
Rot. Bonds4

About 2-[2-ethyl-5-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-3-hydroxycyclopent-2-en-1-one

2-[2-ethyl-5-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-3-hydroxycyclopent-2-en-1-one (PubChem CID 58061521) has the molecular formula C19H15F4NO3 and a molecular weight of 381.33 g/mol. Its IUPAC name is 2-[2-ethyl-5-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-3-hydroxycyclopent-2-en-1-one.

Molecular Properties

Compound Name2-[2-ethyl-5-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-3-hydroxycyclopent-2-en-1-one
PubChem CID58061521
Molecular FormulaC19H15F4NO3
Molecular Weight381.33 g/mol
Exact Mass381.10
IUPAC Name2-[2-ethyl-5-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-3-hydroxycyclopent-2-en-1-one
SMILESCCc1ccc(Oc2ncc(C(F)(F)F)cc2F)cc1C1=C(O)CCC1=O
InChIInChI=1S/C19H15F4NO3/c1-2-10-3-4-12(8-13(10)17-15(25)5-6-16(17)26)27-18-14(20)7-11(9-24-18)19(21,22)23/h3-4,7-9,25H,2,5-6H2,1H3
InChIKeySTHLLVSNVOAKKZ-UHFFFAOYSA-N
XLogP5.23
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.33
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-ethyl-5-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-3-hydroxycyclopent-2-en-1-one?
The IUPAC name of 2-[2-ethyl-5-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-3-hydroxycyclopent-2-en-1-one (CID 58061521) is 2-[2-ethyl-5-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-3-hydroxycyclopent-2-en-1-one.
What is the SMILES notation for 2-[2-ethyl-5-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-3-hydroxycyclopent-2-en-1-one?
The canonical SMILES for 2-[2-ethyl-5-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-3-hydroxycyclopent-2-en-1-one is CCc1ccc(Oc2ncc(C(F)(F)F)cc2F)cc1C1=C(O)CCC1=O.
What is the InChIKey of 2-[2-ethyl-5-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-3-hydroxycyclopent-2-en-1-one?
The InChIKey is STHLLVSNVOAKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F4NO3/c1-2-10-3-4-12(8-13(10)17-15(25)5-6-16(17)26)27-18-14(20)7-11(9-24-18)19(21,22)23/h3-4,7-9,25H,2,5-6H2,1H3.
What are the key properties of 2-[2-ethyl-5-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-3-hydroxycyclopent-2-en-1-one?
2-[2-ethyl-5-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-3-hydroxycyclopent-2-en-1-one has a molecular weight of 381.33 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethyl-5-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-3-hydroxycyclopent-2-en-1-one is sourced from PubChem (CID 58061521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).