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

C41H49ClF3NO6 — CID 138708196

IUPAC[6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl]oxymethyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCOc1c(-c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)c(C)nc2cc(OC)c(Cl)cc12
InChIInChI=1S/C41H49ClF3NO6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-38(47)49-28-50-40-34-26-35(42)37(48-3)27-36(34)46-29(2)39(40)30-18-20-31(21-19-30)51-32-22-24-33(25-23-32)52-41(43,44)45/h18-27H,4-17,28H2,1-3H3
InChIKeyMNPPHQFOQIYKBR-UHFFFAOYSA-N
MW744.29 g/mol
LogP12.92
Rot. Bonds22

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

[6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl]oxymethyl hexadecanoate (PubChem CID 138708196) has the molecular formula C41H49ClF3NO6 and a molecular weight of 744.29 g/mol. Its IUPAC name is [6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl]oxymethyl hexadecanoate.

Molecular Properties

Compound Name[6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl]oxymethyl hexadecanoate
PubChem CID138708196
Molecular FormulaC41H49ClF3NO6
Molecular Weight744.29 g/mol
Exact Mass743.32
IUPAC Name[6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl]oxymethyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCOc1c(-c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)c(C)nc2cc(OC)c(Cl)cc12
InChIInChI=1S/C41H49ClF3NO6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-38(47)49-28-50-40-34-26-35(42)37(48-3)27-36(34)46-29(2)39(40)30-18-20-31(21-19-30)51-32-22-24-33(25-23-32)52-41(43,44)45/h18-27H,4-17,28H2,1-3H3
InChIKeyMNPPHQFOQIYKBR-UHFFFAOYSA-N
XLogP12.92
TPSA76.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.29
LogP ≤ 512.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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

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Related Compounds

[6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]quinolin-4-yl]oxymethyl ethyl carbonate
CID 170432340
[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] 2,2-dimethylpropanoate
CID 126483299
[6-chloro-7-methoxy-2-methyl-3-[4-(trifluoromethyl)phenyl]quinolin-4-yl]oxymethyl 2-(methylamino)ethyl carbonate;hydrochloride
CID 166629475
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] benzoate
CID 126497873
[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
ethyl 2-[2-[4-(trifluoromethoxy)phenoxy]-5-[4-(trifluoromethoxy)phenyl]phenoxy]octanoate
CID 58007982
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
[6-chloro-7-methoxy-2-methyl-3-(2-methylphenyl)quinolin-4-yl]oxymethyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl carbonate
CID 130247516
2-hexoxy-4-[4-(trifluoromethoxy)phenyl]aniline
CID 58008111

Frequently Asked Questions

What is the IUPAC name of [6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl]oxymethyl hexadecanoate?
The IUPAC name of [6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl]oxymethyl hexadecanoate (CID 138708196) is [6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl]oxymethyl hexadecanoate.
What is the SMILES notation for [6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl]oxymethyl hexadecanoate?
The canonical SMILES for [6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl]oxymethyl hexadecanoate is CCCCCCCCCCCCCCCC(=O)OCOc1c(-c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)c(C)nc2cc(OC)c(Cl)cc12.
What is the InChIKey of [6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl]oxymethyl hexadecanoate?
The InChIKey is MNPPHQFOQIYKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49ClF3NO6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-38(47)49-28-50-40-34-26-35(42)37(48-3)27-36(34)46-29(2)39(40)30-18-20-31(21-19-30)51-32-22-24-33(25-23-32)52-41(43,44)45/h18-27H,4-17,28H2,1-3H3.
What are the key properties of [6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl]oxymethyl hexadecanoate?
[6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl]oxymethyl hexadecanoate has a molecular weight of 744.29 g/mol, XLogP of 12.92, 22 rotatable bonds, 0 hydrogen bond donors, and 7 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]oxymethyl hexadecanoate is sourced from PubChem (CID 138708196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).