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

C24H18F3NO2 — CID 70696277

IUPAC2-methyl-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-quinolin-4-one
SMILESCc1[nH]c2ccccc2c(=O)c1-c1ccc(Cc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C24H18F3NO2/c1-15-22(23(29)20-4-2-3-5-21(20)28-15)18-10-6-16(7-11-18)14-17-8-12-19(13-9-17)30-24(25,26)27/h2-13H,14H2,1H3,(H,28,29)
InChIKeyCRSBNIFBEDFOTF-UHFFFAOYSA-N
MW409.41 g/mol
LogP5.99
Rot. Bonds4

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

2-methyl-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-quinolin-4-one (PubChem CID 70696277) has the molecular formula C24H18F3NO2 and a molecular weight of 409.41 g/mol. Its IUPAC name is 2-methyl-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-quinolin-4-one.

Molecular Properties

Compound Name2-methyl-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-quinolin-4-one
PubChem CID70696277
Molecular FormulaC24H18F3NO2
Molecular Weight409.41 g/mol
Exact Mass409.13
IUPAC Name2-methyl-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-quinolin-4-one
SMILESCc1[nH]c2ccccc2c(=O)c1-c1ccc(Cc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C24H18F3NO2/c1-15-22(23(29)20-4-2-3-5-21(20)28-15)18-10-6-16(7-11-18)14-17-8-12-19(13-9-17)30-24(25,26)27/h2-13H,14H2,1H3,(H,28,29)
InChIKeyCRSBNIFBEDFOTF-UHFFFAOYSA-N
XLogP5.99
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.41
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-quinolin-4-one?
The IUPAC name of 2-methyl-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-quinolin-4-one (CID 70696277) is 2-methyl-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-quinolin-4-one.
What is the SMILES notation for 2-methyl-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-quinolin-4-one?
The canonical SMILES for 2-methyl-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-quinolin-4-one is Cc1[nH]c2ccccc2c(=O)c1-c1ccc(Cc2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of 2-methyl-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-quinolin-4-one?
The InChIKey is CRSBNIFBEDFOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3NO2/c1-15-22(23(29)20-4-2-3-5-21(20)28-15)18-10-6-16(7-11-18)14-17-8-12-19(13-9-17)30-24(25,26)27/h2-13H,14H2,1H3,(H,28,29).
What are the key properties of 2-methyl-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-quinolin-4-one?
2-methyl-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-quinolin-4-one has a molecular weight of 409.41 g/mol, XLogP of 5.99, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-quinolin-4-one is sourced from PubChem (CID 70696277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).