5,7-difluoro-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-quinolin-4-one

C23H14F5NO3 — CID 69478929

IUPAC5,7-difluoro-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-quinolin-4-one
SMILESCc1[nH]c2cc(F)cc(F)c2c(=O)c1-c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C23H14F5NO3/c1-12-20(22(30)21-18(25)10-14(24)11-19(21)29-12)13-2-4-15(5-3-13)31-16-6-8-17(9-7-16)32-23(26,27)28/h2-11H,1H3,(H,29,30)
InChIKeyQXXZLJQFZPCDQK-UHFFFAOYSA-N
MW447.36 g/mol
LogP6.47
Rot. Bonds4

About 5,7-difluoro-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-quinolin-4-one

5,7-difluoro-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-quinolin-4-one (PubChem CID 69478929) has the molecular formula C23H14F5NO3 and a molecular weight of 447.36 g/mol. Its IUPAC name is 5,7-difluoro-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-quinolin-4-one.

Molecular Properties

Compound Name5,7-difluoro-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-quinolin-4-one
PubChem CID69478929
Molecular FormulaC23H14F5NO3
Molecular Weight447.36 g/mol
Exact Mass447.09
IUPAC Name5,7-difluoro-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-quinolin-4-one
SMILESCc1[nH]c2cc(F)cc(F)c2c(=O)c1-c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C23H14F5NO3/c1-12-20(22(30)21-18(25)10-14(24)11-19(21)29-12)13-2-4-15(5-3-13)31-16-6-8-17(9-7-16)32-23(26,27)28/h2-11H,1H3,(H,29,30)
InChIKeyQXXZLJQFZPCDQK-UHFFFAOYSA-N
XLogP6.47
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.36
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,7-difluoro-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-quinolin-4-one?
The IUPAC name of 5,7-difluoro-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-quinolin-4-one (CID 69478929) is 5,7-difluoro-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-quinolin-4-one.
What is the SMILES notation for 5,7-difluoro-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-quinolin-4-one?
The canonical SMILES for 5,7-difluoro-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-quinolin-4-one is Cc1[nH]c2cc(F)cc(F)c2c(=O)c1-c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of 5,7-difluoro-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-quinolin-4-one?
The InChIKey is QXXZLJQFZPCDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F5NO3/c1-12-20(22(30)21-18(25)10-14(24)11-19(21)29-12)13-2-4-15(5-3-13)31-16-6-8-17(9-7-16)32-23(26,27)28/h2-11H,1H3,(H,29,30).
What are the key properties of 5,7-difluoro-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-quinolin-4-one?
5,7-difluoro-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-quinolin-4-one has a molecular weight of 447.36 g/mol, XLogP of 6.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-difluoro-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-quinolin-4-one is sourced from PubChem (CID 69478929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).