4-[(5-chloro-3-pyridinyl)oxy]-7-(difluoromethylsulfanyl)-2,2-difluoro-3H-inden-1-one

C15H8ClF4NO2S — CID 138637702

IUPAC4-[(5-chloro-3-pyridinyl)oxy]-7-(difluoromethylsulfanyl)-2,2-difluoro-3H-inden-1-one
SMILESO=C1c2c(SC(F)F)ccc(Oc3cncc(Cl)c3)c2CC1(F)F
InChIInChI=1S/C15H8ClF4NO2S/c16-7-3-8(6-21-5-7)23-10-1-2-11(24-14(17)18)12-9(10)4-15(19,20)13(12)22/h1-3,5-6,14H,4H2
InChIKeyYHJNEPRZHZBDMJ-UHFFFAOYSA-N
MW377.75 g/mol
LogP5.22
Rot. Bonds4

About 4-[(5-chloro-3-pyridinyl)oxy]-7-(difluoromethylsulfanyl)-2,2-difluoro-3H-inden-1-one

4-[(5-chloro-3-pyridinyl)oxy]-7-(difluoromethylsulfanyl)-2,2-difluoro-3H-inden-1-one (PubChem CID 138637702) has the molecular formula C15H8ClF4NO2S and a molecular weight of 377.75 g/mol. Its IUPAC name is 4-[(5-chloro-3-pyridinyl)oxy]-7-(difluoromethylsulfanyl)-2,2-difluoro-3H-inden-1-one.

Molecular Properties

Compound Name4-[(5-chloro-3-pyridinyl)oxy]-7-(difluoromethylsulfanyl)-2,2-difluoro-3H-inden-1-one
PubChem CID138637702
Molecular FormulaC15H8ClF4NO2S
Molecular Weight377.75 g/mol
Exact Mass376.99
IUPAC Name4-[(5-chloro-3-pyridinyl)oxy]-7-(difluoromethylsulfanyl)-2,2-difluoro-3H-inden-1-one
SMILESO=C1c2c(SC(F)F)ccc(Oc3cncc(Cl)c3)c2CC1(F)F
InChIInChI=1S/C15H8ClF4NO2S/c16-7-3-8(6-21-5-7)23-10-1-2-11(24-14(17)18)12-9(10)4-15(19,20)13(12)22/h1-3,5-6,14H,4H2
InChIKeyYHJNEPRZHZBDMJ-UHFFFAOYSA-N
XLogP5.22
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.75
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-3-pyridinyl)oxy]-7-(difluoromethylsulfanyl)-2,2-difluoro-3H-inden-1-one?
The IUPAC name of 4-[(5-chloro-3-pyridinyl)oxy]-7-(difluoromethylsulfanyl)-2,2-difluoro-3H-inden-1-one (CID 138637702) is 4-[(5-chloro-3-pyridinyl)oxy]-7-(difluoromethylsulfanyl)-2,2-difluoro-3H-inden-1-one.
What is the SMILES notation for 4-[(5-chloro-3-pyridinyl)oxy]-7-(difluoromethylsulfanyl)-2,2-difluoro-3H-inden-1-one?
The canonical SMILES for 4-[(5-chloro-3-pyridinyl)oxy]-7-(difluoromethylsulfanyl)-2,2-difluoro-3H-inden-1-one is O=C1c2c(SC(F)F)ccc(Oc3cncc(Cl)c3)c2CC1(F)F.
What is the InChIKey of 4-[(5-chloro-3-pyridinyl)oxy]-7-(difluoromethylsulfanyl)-2,2-difluoro-3H-inden-1-one?
The InChIKey is YHJNEPRZHZBDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8ClF4NO2S/c16-7-3-8(6-21-5-7)23-10-1-2-11(24-14(17)18)12-9(10)4-15(19,20)13(12)22/h1-3,5-6,14H,4H2.
What are the key properties of 4-[(5-chloro-3-pyridinyl)oxy]-7-(difluoromethylsulfanyl)-2,2-difluoro-3H-inden-1-one?
4-[(5-chloro-3-pyridinyl)oxy]-7-(difluoromethylsulfanyl)-2,2-difluoro-3H-inden-1-one has a molecular weight of 377.75 g/mol, XLogP of 5.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-3-pyridinyl)oxy]-7-(difluoromethylsulfanyl)-2,2-difluoro-3H-inden-1-one is sourced from PubChem (CID 138637702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).