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

C23H16F3NO2 — CID 67617657

IUPAC2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-quinolin-4-one
SMILESO=c1cc(-c2ccc(Cc3ccc(OC(F)(F)F)cc3)cc2)[nH]c2ccccc12
InChIInChI=1S/C23H16F3NO2/c24-23(25,26)29-18-11-7-16(8-12-18)13-15-5-9-17(10-6-15)21-14-22(28)19-3-1-2-4-20(19)27-21/h1-12,14H,13H2,(H,27,28)
InChIKeyGIRYUMUPFAHDER-UHFFFAOYSA-N
MW395.38 g/mol
LogP5.68
Rot. Bonds4

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

2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-quinolin-4-one (PubChem CID 67617657) has the molecular formula C23H16F3NO2 and a molecular weight of 395.38 g/mol. Its IUPAC name is 2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-quinolin-4-one.

Molecular Properties

Compound Name2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-quinolin-4-one
PubChem CID67617657
Molecular FormulaC23H16F3NO2
Molecular Weight395.38 g/mol
Exact Mass395.11
IUPAC Name2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-quinolin-4-one
SMILESO=c1cc(-c2ccc(Cc3ccc(OC(F)(F)F)cc3)cc2)[nH]c2ccccc12
InChIInChI=1S/C23H16F3NO2/c24-23(25,26)29-18-11-7-16(8-12-18)13-15-5-9-17(10-6-15)21-14-22(28)19-3-1-2-4-20(19)27-21/h1-12,14H,13H2,(H,27,28)
InChIKeyGIRYUMUPFAHDER-UHFFFAOYSA-N
XLogP5.68
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.38
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-quinolin-4-one?
The IUPAC name of 2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-quinolin-4-one (CID 67617657) is 2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-quinolin-4-one.
What is the SMILES notation for 2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-quinolin-4-one?
The canonical SMILES for 2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-quinolin-4-one is O=c1cc(-c2ccc(Cc3ccc(OC(F)(F)F)cc3)cc2)[nH]c2ccccc12.
What is the InChIKey of 2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-quinolin-4-one?
The InChIKey is GIRYUMUPFAHDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3NO2/c24-23(25,26)29-18-11-7-16(8-12-18)13-15-5-9-17(10-6-15)21-14-22(28)19-3-1-2-4-20(19)27-21/h1-12,14H,13H2,(H,27,28).
What are the key properties of 2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-quinolin-4-one?
2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-quinolin-4-one has a molecular weight of 395.38 g/mol, XLogP of 5.68, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-quinolin-4-one is sourced from PubChem (CID 67617657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).