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

C24H17ClF3NO4 — CID 90676094

IUPAC6-chloro-7-methoxy-2-methyl-3-[4-[3-(trifluoromethoxy)phenoxy]phenyl]-1H-quinolin-4-one
SMILESCOc1cc2[nH]c(C)c(-c3ccc(Oc4cccc(OC(F)(F)F)c4)cc3)c(=O)c2cc1Cl
InChIInChI=1S/C24H17ClF3NO4/c1-13-22(23(30)18-11-19(25)21(31-2)12-20(18)29-13)14-6-8-15(9-7-14)32-16-4-3-5-17(10-16)33-24(26,27)28/h3-12H,1-2H3,(H,29,30)
InChIKeyNTRQZIQBYGNASZ-UHFFFAOYSA-N
MW475.85 g/mol
LogP6.86
Rot. Bonds5

About 6-chloro-7-methoxy-2-methyl-3-[4-[3-(trifluoromethoxy)phenoxy]phenyl]-1H-quinolin-4-one

6-chloro-7-methoxy-2-methyl-3-[4-[3-(trifluoromethoxy)phenoxy]phenyl]-1H-quinolin-4-one (PubChem CID 90676094) has the molecular formula C24H17ClF3NO4 and a molecular weight of 475.85 g/mol. Its IUPAC name is 6-chloro-7-methoxy-2-methyl-3-[4-[3-(trifluoromethoxy)phenoxy]phenyl]-1H-quinolin-4-one.

Molecular Properties

Compound Name6-chloro-7-methoxy-2-methyl-3-[4-[3-(trifluoromethoxy)phenoxy]phenyl]-1H-quinolin-4-one
PubChem CID90676094
Molecular FormulaC24H17ClF3NO4
Molecular Weight475.85 g/mol
Exact Mass475.08
IUPAC Name6-chloro-7-methoxy-2-methyl-3-[4-[3-(trifluoromethoxy)phenoxy]phenyl]-1H-quinolin-4-one
SMILESCOc1cc2[nH]c(C)c(-c3ccc(Oc4cccc(OC(F)(F)F)c4)cc3)c(=O)c2cc1Cl
InChIInChI=1S/C24H17ClF3NO4/c1-13-22(23(30)18-11-19(25)21(31-2)12-20(18)29-13)14-6-8-15(9-7-14)32-16-4-3-5-17(10-16)33-24(26,27)28/h3-12H,1-2H3,(H,29,30)
InChIKeyNTRQZIQBYGNASZ-UHFFFAOYSA-N
XLogP6.86
TPSA60.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.85
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-methoxy-2-methyl-3-[4-[3-(trifluoromethoxy)phenoxy]phenyl]-1H-quinolin-4-one?
The IUPAC name of 6-chloro-7-methoxy-2-methyl-3-[4-[3-(trifluoromethoxy)phenoxy]phenyl]-1H-quinolin-4-one (CID 90676094) is 6-chloro-7-methoxy-2-methyl-3-[4-[3-(trifluoromethoxy)phenoxy]phenyl]-1H-quinolin-4-one.
What is the SMILES notation for 6-chloro-7-methoxy-2-methyl-3-[4-[3-(trifluoromethoxy)phenoxy]phenyl]-1H-quinolin-4-one?
The canonical SMILES for 6-chloro-7-methoxy-2-methyl-3-[4-[3-(trifluoromethoxy)phenoxy]phenyl]-1H-quinolin-4-one is COc1cc2[nH]c(C)c(-c3ccc(Oc4cccc(OC(F)(F)F)c4)cc3)c(=O)c2cc1Cl.
What is the InChIKey of 6-chloro-7-methoxy-2-methyl-3-[4-[3-(trifluoromethoxy)phenoxy]phenyl]-1H-quinolin-4-one?
The InChIKey is NTRQZIQBYGNASZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClF3NO4/c1-13-22(23(30)18-11-19(25)21(31-2)12-20(18)29-13)14-6-8-15(9-7-14)32-16-4-3-5-17(10-16)33-24(26,27)28/h3-12H,1-2H3,(H,29,30).
What are the key properties of 6-chloro-7-methoxy-2-methyl-3-[4-[3-(trifluoromethoxy)phenoxy]phenyl]-1H-quinolin-4-one?
6-chloro-7-methoxy-2-methyl-3-[4-[3-(trifluoromethoxy)phenoxy]phenyl]-1H-quinolin-4-one has a molecular weight of 475.85 g/mol, XLogP of 6.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-methoxy-2-methyl-3-[4-[3-(trifluoromethoxy)phenoxy]phenyl]-1H-quinolin-4-one is sourced from PubChem (CID 90676094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).