[6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] 2-methylpropanoate

C28H23ClF3NO5 — CID 126483182

IUPAC[6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] 2-methylpropanoate
SMILESCOc1cc2nc(C)c(-c3ccc(Oc4ccc(OC(F)(F)F)cc4)cc3)c(OC(=O)C(C)C)c2cc1Cl
InChIInChI=1S/C28H23ClF3NO5/c1-15(2)27(34)37-26-21-13-22(29)24(35-4)14-23(21)33-16(3)25(26)17-5-7-18(8-6-17)36-19-9-11-20(12-10-19)38-28(30,31)32/h5-15H,1-4H3
InChIKeyXDZLZUHOLNYJSE-UHFFFAOYSA-N
MW545.94 g/mol
LogP8.12
Rot. Bonds7

About [6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] 2-methylpropanoate

[6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] 2-methylpropanoate (PubChem CID 126483182) has the molecular formula C28H23ClF3NO5 and a molecular weight of 545.94 g/mol. Its IUPAC name is [6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] 2-methylpropanoate
PubChem CID126483182
Molecular FormulaC28H23ClF3NO5
Molecular Weight545.94 g/mol
Exact Mass545.12
IUPAC Name[6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] 2-methylpropanoate
SMILESCOc1cc2nc(C)c(-c3ccc(Oc4ccc(OC(F)(F)F)cc4)cc3)c(OC(=O)C(C)C)c2cc1Cl
InChIInChI=1S/C28H23ClF3NO5/c1-15(2)27(34)37-26-21-13-22(29)24(35-4)14-23(21)33-16(3)25(26)17-5-7-18(8-6-17)36-19-9-11-20(12-10-19)38-28(30,31)32/h5-15H,1-4H3
InChIKeyXDZLZUHOLNYJSE-UHFFFAOYSA-N
XLogP8.12
TPSA66.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.94
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] 2-methylpropanoate?
The IUPAC name of [6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] 2-methylpropanoate (CID 126483182) is [6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] 2-methylpropanoate.
What is the SMILES notation for [6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] 2-methylpropanoate?
The canonical SMILES for [6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] 2-methylpropanoate is COc1cc2nc(C)c(-c3ccc(Oc4ccc(OC(F)(F)F)cc4)cc3)c(OC(=O)C(C)C)c2cc1Cl.
What is the InChIKey of [6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] 2-methylpropanoate?
The InChIKey is XDZLZUHOLNYJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClF3NO5/c1-15(2)27(34)37-26-21-13-22(29)24(35-4)14-23(21)33-16(3)25(26)17-5-7-18(8-6-17)36-19-9-11-20(12-10-19)38-28(30,31)32/h5-15H,1-4H3.
What are the key properties of [6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] 2-methylpropanoate?
[6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] 2-methylpropanoate has a molecular weight of 545.94 g/mol, XLogP of 8.12, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] 2-methylpropanoate is sourced from PubChem (CID 126483182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).