3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-5-(trifluoromethyl)-1H-quinolin-4-one

C25H17F6NO2 — CID 71593886

IUPAC3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-5-(trifluoromethyl)-1H-quinolin-4-one
SMILESCc1c(-c2ccc(Cc3ccc(OC(F)(F)F)cc3)cc2)[nH]c2cccc(C(F)(F)F)c2c1=O
InChIInChI=1S/C25H17F6NO2/c1-14-22(32-20-4-2-3-19(24(26,27)28)21(20)23(14)33)17-9-5-15(6-10-17)13-16-7-11-18(12-8-16)34-25(29,30)31/h2-12H,13H2,1H3,(H,32,33)
InChIKeyATHXXGDUZTVEIJ-UHFFFAOYSA-N
MW477.40 g/mol
LogP7.01
Rot. Bonds4

About 3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-5-(trifluoromethyl)-1H-quinolin-4-one

3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-5-(trifluoromethyl)-1H-quinolin-4-one (PubChem CID 71593886) has the molecular formula C25H17F6NO2 and a molecular weight of 477.40 g/mol. Its IUPAC name is 3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-5-(trifluoromethyl)-1H-quinolin-4-one.

Molecular Properties

Compound Name3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-5-(trifluoromethyl)-1H-quinolin-4-one
PubChem CID71593886
Molecular FormulaC25H17F6NO2
Molecular Weight477.40 g/mol
Exact Mass477.12
IUPAC Name3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-5-(trifluoromethyl)-1H-quinolin-4-one
SMILESCc1c(-c2ccc(Cc3ccc(OC(F)(F)F)cc3)cc2)[nH]c2cccc(C(F)(F)F)c2c1=O
InChIInChI=1S/C25H17F6NO2/c1-14-22(32-20-4-2-3-19(24(26,27)28)21(20)23(14)33)17-9-5-15(6-10-17)13-16-7-11-18(12-8-16)34-25(29,30)31/h2-12H,13H2,1H3,(H,32,33)
InChIKeyATHXXGDUZTVEIJ-UHFFFAOYSA-N
XLogP7.01
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.40
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-5-(trifluoromethyl)-1H-quinolin-4-one?
The IUPAC name of 3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-5-(trifluoromethyl)-1H-quinolin-4-one (CID 71593886) is 3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-5-(trifluoromethyl)-1H-quinolin-4-one.
What is the SMILES notation for 3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-5-(trifluoromethyl)-1H-quinolin-4-one?
The canonical SMILES for 3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-5-(trifluoromethyl)-1H-quinolin-4-one is Cc1c(-c2ccc(Cc3ccc(OC(F)(F)F)cc3)cc2)[nH]c2cccc(C(F)(F)F)c2c1=O.
What is the InChIKey of 3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-5-(trifluoromethyl)-1H-quinolin-4-one?
The InChIKey is ATHXXGDUZTVEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F6NO2/c1-14-22(32-20-4-2-3-19(24(26,27)28)21(20)23(14)33)17-9-5-15(6-10-17)13-16-7-11-18(12-8-16)34-25(29,30)31/h2-12H,13H2,1H3,(H,32,33).
What are the key properties of 3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-5-(trifluoromethyl)-1H-quinolin-4-one?
3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-5-(trifluoromethyl)-1H-quinolin-4-one has a molecular weight of 477.40 g/mol, XLogP of 7.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-5-(trifluoromethyl)-1H-quinolin-4-one is sourced from PubChem (CID 71593886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).