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

C24H17ClF3NO2 — CID 67616088

IUPAC7-chloro-3-methyl-2-[3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-quinolin-4-one
SMILESCc1c(-c2cccc(Cc3ccc(OC(F)(F)F)cc3)c2)[nH]c2cc(Cl)ccc2c1=O
InChIInChI=1S/C24H17ClF3NO2/c1-14-22(29-21-13-18(25)7-10-20(21)23(14)30)17-4-2-3-16(12-17)11-15-5-8-19(9-6-15)31-24(26,27)28/h2-10,12-13H,11H2,1H3,(H,29,30)
InChIKeyYRLCBBVEVNBYPU-UHFFFAOYSA-N
MW443.85 g/mol
LogP6.65
Rot. Bonds4

About 7-chloro-3-methyl-2-[3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-quinolin-4-one

7-chloro-3-methyl-2-[3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-quinolin-4-one (PubChem CID 67616088) has the molecular formula C24H17ClF3NO2 and a molecular weight of 443.85 g/mol. Its IUPAC name is 7-chloro-3-methyl-2-[3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-quinolin-4-one.

Molecular Properties

Compound Name7-chloro-3-methyl-2-[3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-quinolin-4-one
PubChem CID67616088
Molecular FormulaC24H17ClF3NO2
Molecular Weight443.85 g/mol
Exact Mass443.09
IUPAC Name7-chloro-3-methyl-2-[3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-quinolin-4-one
SMILESCc1c(-c2cccc(Cc3ccc(OC(F)(F)F)cc3)c2)[nH]c2cc(Cl)ccc2c1=O
InChIInChI=1S/C24H17ClF3NO2/c1-14-22(29-21-13-18(25)7-10-20(21)23(14)30)17-4-2-3-16(12-17)11-15-5-8-19(9-6-15)31-24(26,27)28/h2-10,12-13H,11H2,1H3,(H,29,30)
InChIKeyYRLCBBVEVNBYPU-UHFFFAOYSA-N
XLogP6.65
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.85
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-methyl-2-[3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-quinolin-4-one?
The IUPAC name of 7-chloro-3-methyl-2-[3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-quinolin-4-one (CID 67616088) is 7-chloro-3-methyl-2-[3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-quinolin-4-one.
What is the SMILES notation for 7-chloro-3-methyl-2-[3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-quinolin-4-one?
The canonical SMILES for 7-chloro-3-methyl-2-[3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-quinolin-4-one is Cc1c(-c2cccc(Cc3ccc(OC(F)(F)F)cc3)c2)[nH]c2cc(Cl)ccc2c1=O.
What is the InChIKey of 7-chloro-3-methyl-2-[3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-quinolin-4-one?
The InChIKey is YRLCBBVEVNBYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClF3NO2/c1-14-22(29-21-13-18(25)7-10-20(21)23(14)30)17-4-2-3-16(12-17)11-15-5-8-19(9-6-15)31-24(26,27)28/h2-10,12-13H,11H2,1H3,(H,29,30).
What are the key properties of 7-chloro-3-methyl-2-[3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-quinolin-4-one?
7-chloro-3-methyl-2-[3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-quinolin-4-one has a molecular weight of 443.85 g/mol, XLogP of 6.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-methyl-2-[3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-quinolin-4-one is sourced from PubChem (CID 67616088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).