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

C23H16F3NO3 — CID 70683648

IUPAC2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-quinolin-4-one
SMILESCc1[nH]c2ccccc2c(=O)c1-c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C23H16F3NO3/c1-14-21(22(28)19-4-2-3-5-20(19)27-14)15-6-8-16(9-7-15)29-17-10-12-18(13-11-17)30-23(24,25)26/h2-13H,1H3,(H,27,28)
InChIKeyRKMHINMEXBCMOM-UHFFFAOYSA-N
MW411.38 g/mol
LogP6.19
Rot. Bonds4

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

2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-quinolin-4-one (PubChem CID 70683648) has the molecular formula C23H16F3NO3 and a molecular weight of 411.38 g/mol. Its IUPAC name is 2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-quinolin-4-one.

Molecular Properties

Compound Name2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-quinolin-4-one
PubChem CID70683648
Molecular FormulaC23H16F3NO3
Molecular Weight411.38 g/mol
Exact Mass411.11
IUPAC Name2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-quinolin-4-one
SMILESCc1[nH]c2ccccc2c(=O)c1-c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C23H16F3NO3/c1-14-21(22(28)19-4-2-3-5-20(19)27-14)15-6-8-16(9-7-15)29-17-10-12-18(13-11-17)30-23(24,25)26/h2-13H,1H3,(H,27,28)
InChIKeyRKMHINMEXBCMOM-UHFFFAOYSA-N
XLogP6.19
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.38
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-quinolin-4-one?
The IUPAC name of 2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-quinolin-4-one (CID 70683648) is 2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-quinolin-4-one.
What is the SMILES notation for 2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-quinolin-4-one?
The canonical SMILES for 2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-quinolin-4-one is Cc1[nH]c2ccccc2c(=O)c1-c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of 2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-quinolin-4-one?
The InChIKey is RKMHINMEXBCMOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3NO3/c1-14-21(22(28)19-4-2-3-5-20(19)27-14)15-6-8-16(9-7-15)29-17-10-12-18(13-11-17)30-23(24,25)26/h2-13H,1H3,(H,27,28).
What are the key properties of 2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-quinolin-4-one?
2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-quinolin-4-one has a molecular weight of 411.38 g/mol, XLogP of 6.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-quinolin-4-one is sourced from PubChem (CID 70683648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).