5-fluoro-3-methyl-2-[4-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]phenyl]-1H-quinolin-4-one

C23H17F6NOS — CID 155530599

IUPAC5-fluoro-3-methyl-2-[4-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]phenyl]-1H-quinolin-4-one
SMILESCc1c(-c2ccc(Cc3ccc(S(F)(F)(F)(F)F)cc3)cc2)[nH]c2cccc(F)c2c1=O
InChIInChI=1S/C23H17F6NOS/c1-14-22(30-20-4-2-3-19(24)21(20)23(14)31)17-9-5-15(6-10-17)13-16-7-11-18(12-8-16)32(25,26,27,28)29/h2-12H,13H2,1H3,(H,30,31)
InChIKeyIYFWADSGMILBOI-UHFFFAOYSA-N
MW469.45 g/mol
LogP7.89
Rot. Bonds4

About 5-fluoro-3-methyl-2-[4-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]phenyl]-1H-quinolin-4-one

5-fluoro-3-methyl-2-[4-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]phenyl]-1H-quinolin-4-one (PubChem CID 155530599) has the molecular formula C23H17F6NOS and a molecular weight of 469.45 g/mol. Its IUPAC name is 5-fluoro-3-methyl-2-[4-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]phenyl]-1H-quinolin-4-one.

Molecular Properties

Compound Name5-fluoro-3-methyl-2-[4-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]phenyl]-1H-quinolin-4-one
PubChem CID155530599
Molecular FormulaC23H17F6NOS
Molecular Weight469.45 g/mol
Exact Mass469.09
IUPAC Name5-fluoro-3-methyl-2-[4-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]phenyl]-1H-quinolin-4-one
SMILESCc1c(-c2ccc(Cc3ccc(S(F)(F)(F)(F)F)cc3)cc2)[nH]c2cccc(F)c2c1=O
InChIInChI=1S/C23H17F6NOS/c1-14-22(30-20-4-2-3-19(24)21(20)23(14)31)17-9-5-15(6-10-17)13-16-7-11-18(12-8-16)32(25,26,27,28)29/h2-12H,13H2,1H3,(H,30,31)
InChIKeyIYFWADSGMILBOI-UHFFFAOYSA-N
XLogP7.89
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.45
LogP ≤ 57.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-methyl-2-[4-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]phenyl]-1H-quinolin-4-one?
The IUPAC name of 5-fluoro-3-methyl-2-[4-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]phenyl]-1H-quinolin-4-one (CID 155530599) is 5-fluoro-3-methyl-2-[4-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]phenyl]-1H-quinolin-4-one.
What is the SMILES notation for 5-fluoro-3-methyl-2-[4-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]phenyl]-1H-quinolin-4-one?
The canonical SMILES for 5-fluoro-3-methyl-2-[4-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]phenyl]-1H-quinolin-4-one is Cc1c(-c2ccc(Cc3ccc(S(F)(F)(F)(F)F)cc3)cc2)[nH]c2cccc(F)c2c1=O.
What is the InChIKey of 5-fluoro-3-methyl-2-[4-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]phenyl]-1H-quinolin-4-one?
The InChIKey is IYFWADSGMILBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F6NOS/c1-14-22(30-20-4-2-3-19(24)21(20)23(14)31)17-9-5-15(6-10-17)13-16-7-11-18(12-8-16)32(25,26,27,28)29/h2-12H,13H2,1H3,(H,30,31).
What are the key properties of 5-fluoro-3-methyl-2-[4-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]phenyl]-1H-quinolin-4-one?
5-fluoro-3-methyl-2-[4-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]phenyl]-1H-quinolin-4-one has a molecular weight of 469.45 g/mol, XLogP of 7.89, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-methyl-2-[4-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]phenyl]-1H-quinolin-4-one is sourced from PubChem (CID 155530599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).