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

C29H25ClF3NO5 — CID 126483299

IUPAC[6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] 2,2-dimethylpropanoate
SMILESCOc1cc2nc(C)c(-c3ccc(Oc4ccc(OC(F)(F)F)cc4)cc3)c(OC(=O)C(C)(C)C)c2cc1Cl
InChIInChI=1S/C29H25ClF3NO5/c1-16-25(17-6-8-18(9-7-17)37-19-10-12-20(13-11-19)39-29(31,32)33)26(38-27(35)28(2,3)4)21-14-22(30)24(36-5)15-23(21)34-16/h6-15H,1-5H3
InChIKeyWTIYGUXRGZXSSW-UHFFFAOYSA-N
MW559.97 g/mol
LogP8.51
Rot. Bonds6

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

[6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] 2,2-dimethylpropanoate (PubChem CID 126483299) has the molecular formula C29H25ClF3NO5 and a molecular weight of 559.97 g/mol. Its IUPAC name is [6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] 2,2-dimethylpropanoate
PubChem CID126483299
Molecular FormulaC29H25ClF3NO5
Molecular Weight559.97 g/mol
Exact Mass559.14
IUPAC Name[6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] 2,2-dimethylpropanoate
SMILESCOc1cc2nc(C)c(-c3ccc(Oc4ccc(OC(F)(F)F)cc4)cc3)c(OC(=O)C(C)(C)C)c2cc1Cl
InChIInChI=1S/C29H25ClF3NO5/c1-16-25(17-6-8-18(9-7-17)37-19-10-12-20(13-11-19)39-29(31,32)33)26(38-27(35)28(2,3)4)21-14-22(30)24(36-5)15-23(21)34-16/h6-15H,1-5H3
InChIKeyWTIYGUXRGZXSSW-UHFFFAOYSA-N
XLogP8.51
TPSA66.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.97
LogP ≤ 58.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

[6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] 2-methylpropanoate
CID 126483182
[6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl]oxymethyl hexadecanoate
CID 138708196
[6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]quinolin-4-yl]oxymethyl ethyl carbonate
CID 170432340
[6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] benzoate
CID 126497873
4,6-dichloro-7-methoxy-3-[4-[2-methoxy-5-(trifluoromethoxy)phenyl]phenyl]-2-methylquinoline
CID 170432212
[6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] (2-oxo-1,3-dioxolan-4-yl)methyl carbonate
CID 126497895
[6-chloro-7-methoxy-2-methyl-3-[4-(trifluoromethyl)phenyl]quinolin-4-yl]oxymethyl 2-(methylamino)ethyl carbonate;hydrochloride
CID 166629475
4,6-dichloro-3-[4-(4-chlorophenyl)phenyl]-7-methoxy-2-methylquinoline
CID 170432171
6-chloro-1-hydroxy-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]quinolin-4-one
CID 170432119
4,6-dichloro-3-[4-[2-fluoro-4-(trifluoromethyl)phenyl]phenyl]-7-methoxy-2-methylquinoline
CID 170432391
1-methoxy-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]benzene
CID 59726185
4,6-dichloro-7-methoxy-2-methyl-3-[4-(2-methylphenyl)phenyl]quinoline
CID 170432136

Frequently Asked Questions

What is the IUPAC name of [6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] 2,2-dimethylpropanoate?
The IUPAC name of [6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] 2,2-dimethylpropanoate (CID 126483299) is [6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] 2,2-dimethylpropanoate is COc1cc2nc(C)c(-c3ccc(Oc4ccc(OC(F)(F)F)cc4)cc3)c(OC(=O)C(C)(C)C)c2cc1Cl.
What is the InChIKey of [6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] 2,2-dimethylpropanoate?
The InChIKey is WTIYGUXRGZXSSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClF3NO5/c1-16-25(17-6-8-18(9-7-17)37-19-10-12-20(13-11-19)39-29(31,32)33)26(38-27(35)28(2,3)4)21-14-22(30)24(36-5)15-23(21)34-16/h6-15H,1-5H3.
What are the key properties of [6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] 2,2-dimethylpropanoate?
[6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] 2,2-dimethylpropanoate has a molecular weight of 559.97 g/mol, XLogP of 8.51, 6 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] 2,2-dimethylpropanoate is sourced from PubChem (CID 126483299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).