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

C23H16F3NO2 — CID 67609434

IUPAC3-methyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1H-quinolin-4-one
SMILESCc1c(-c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)[nH]c2ccccc2c1=O
InChIInChI=1S/C23H16F3NO2/c1-14-21(27-20-5-3-2-4-19(20)22(14)28)17-8-6-15(7-9-17)16-10-12-18(13-11-16)29-23(24,25)26/h2-13H,1H3,(H,27,28)
InChIKeyNFAUEACPHCHILX-UHFFFAOYSA-N
MW395.38 g/mol
LogP6.07
Rot. Bonds3

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

3-methyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1H-quinolin-4-one (PubChem CID 67609434) has the molecular formula C23H16F3NO2 and a molecular weight of 395.38 g/mol. Its IUPAC name is 3-methyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1H-quinolin-4-one.

Molecular Properties

Compound Name3-methyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1H-quinolin-4-one
PubChem CID67609434
Molecular FormulaC23H16F3NO2
Molecular Weight395.38 g/mol
Exact Mass395.11
IUPAC Name3-methyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1H-quinolin-4-one
SMILESCc1c(-c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)[nH]c2ccccc2c1=O
InChIInChI=1S/C23H16F3NO2/c1-14-21(27-20-5-3-2-4-19(20)22(14)28)17-8-6-15(7-9-17)16-10-12-18(13-11-16)29-23(24,25)26/h2-13H,1H3,(H,27,28)
InChIKeyNFAUEACPHCHILX-UHFFFAOYSA-N
XLogP6.07
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.38
LogP ≤ 56.07
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]phenyl]-1H-quinolin-4-one?
The IUPAC name of 3-methyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1H-quinolin-4-one (CID 67609434) is 3-methyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1H-quinolin-4-one.
What is the SMILES notation for 3-methyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1H-quinolin-4-one?
The canonical SMILES for 3-methyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1H-quinolin-4-one is Cc1c(-c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)[nH]c2ccccc2c1=O.
What is the InChIKey of 3-methyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1H-quinolin-4-one?
The InChIKey is NFAUEACPHCHILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3NO2/c1-14-21(27-20-5-3-2-4-19(20)22(14)28)17-8-6-15(7-9-17)16-10-12-18(13-11-16)29-23(24,25)26/h2-13H,1H3,(H,27,28).
What are the key properties of 3-methyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1H-quinolin-4-one?
3-methyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1H-quinolin-4-one has a molecular weight of 395.38 g/mol, XLogP of 6.07, 3 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]phenyl]-1H-quinolin-4-one is sourced from PubChem (CID 67609434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).