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

C24H17ClF3NO3 — CID 90676095

IUPAC6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1H-quinolin-4-one
SMILESCOc1cc2[nH]c(C)c(-c3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)c(=O)c2cc1Cl
InChIInChI=1S/C24H17ClF3NO3/c1-13-22(23(30)18-11-19(25)21(31-2)12-20(18)29-13)14-3-7-16(8-4-14)32-17-9-5-15(6-10-17)24(26,27)28/h3-12H,1-2H3,(H,29,30)
InChIKeyGWLBVGXONITAFS-UHFFFAOYSA-N
MW459.85 g/mol
LogP6.98
Rot. Bonds4

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

6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1H-quinolin-4-one (PubChem CID 90676095) has the molecular formula C24H17ClF3NO3 and a molecular weight of 459.85 g/mol. Its IUPAC name is 6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1H-quinolin-4-one.

Molecular Properties

Compound Name6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1H-quinolin-4-one
PubChem CID90676095
Molecular FormulaC24H17ClF3NO3
Molecular Weight459.85 g/mol
Exact Mass459.08
IUPAC Name6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1H-quinolin-4-one
SMILESCOc1cc2[nH]c(C)c(-c3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)c(=O)c2cc1Cl
InChIInChI=1S/C24H17ClF3NO3/c1-13-22(23(30)18-11-19(25)21(31-2)12-20(18)29-13)14-3-7-16(8-4-14)32-17-9-5-15(6-10-17)24(26,27)28/h3-12H,1-2H3,(H,29,30)
InChIKeyGWLBVGXONITAFS-UHFFFAOYSA-N
XLogP6.98
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.85
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

CID 67016608
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CID 49781247
CID 49781247
CID 86573311
CID 86573311
CID 140877913
CID 140877913
CID 46884043
CID 46884043
CID 71457000
CID 71457000
CID 90676094
CID 90676094
CID 90676097
CID 90676097
CID 90676098
CID 90676098
CID 101882804
CID 101882804
CID 118724946
CID 118724946

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1H-quinolin-4-one?
The IUPAC name of 6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1H-quinolin-4-one (CID 90676095) is 6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1H-quinolin-4-one.
What is the SMILES notation for 6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1H-quinolin-4-one?
The canonical SMILES for 6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1H-quinolin-4-one is COc1cc2[nH]c(C)c(-c3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)c(=O)c2cc1Cl.
What is the InChIKey of 6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1H-quinolin-4-one?
The InChIKey is GWLBVGXONITAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClF3NO3/c1-13-22(23(30)18-11-19(25)21(31-2)12-20(18)29-13)14-3-7-16(8-4-14)32-17-9-5-15(6-10-17)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-[4-(trifluoromethyl)phenoxy]phenyl]-1H-quinolin-4-one?
6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1H-quinolin-4-one has a molecular weight of 459.85 g/mol, XLogP of 6.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1H-quinolin-4-one is sourced from PubChem (CID 90676095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).