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

C28H23ClF3NO6 — CID 170432340

IUPAC[6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]quinolin-4-yl]oxymethyl ethyl carbonate
SMILESCCOC(=O)OCOc1c(-c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)c(C)nc2cc(OC)c(Cl)cc12
InChIInChI=1S/C28H23ClF3NO6/c1-4-36-27(34)38-15-37-26-21-13-22(29)24(35-3)14-23(21)33-16(2)25(26)19-7-5-17(6-8-19)18-9-11-20(12-10-18)39-28(30,31)32/h5-14H,4,15H2,1-3H3
InChIKeyZRIMNUQKMLHYFT-UHFFFAOYSA-N
MW561.94 g/mol
LogP7.95
Rot. Bonds8

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

[6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]quinolin-4-yl]oxymethyl ethyl carbonate (PubChem CID 170432340) has the molecular formula C28H23ClF3NO6 and a molecular weight of 561.94 g/mol. Its IUPAC name is [6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]quinolin-4-yl]oxymethyl ethyl carbonate.

Molecular Properties

Compound Name[6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]quinolin-4-yl]oxymethyl ethyl carbonate
PubChem CID170432340
Molecular FormulaC28H23ClF3NO6
Molecular Weight561.94 g/mol
Exact Mass561.12
IUPAC Name[6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]quinolin-4-yl]oxymethyl ethyl carbonate
SMILESCCOC(=O)OCOc1c(-c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)c(C)nc2cc(OC)c(Cl)cc12
InChIInChI=1S/C28H23ClF3NO6/c1-4-36-27(34)38-15-37-26-21-13-22(29)24(35-3)14-23(21)33-16(2)25(26)19-7-5-17(6-8-19)18-9-11-20(12-10-18)39-28(30,31)32/h5-14H,4,15H2,1-3H3
InChIKeyZRIMNUQKMLHYFT-UHFFFAOYSA-N
XLogP7.95
TPSA76.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.94
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[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-(trifluoromethyl)phenyl]quinolin-4-yl]oxymethyl 2-(methylamino)ethyl carbonate;hydrochloride
CID 166629475
[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
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-methoxy-2-methyl-3-(2-methylphenyl)quinolin-4-yl]oxymethyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl carbonate
CID 130247516
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-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] (2-oxo-1,3-dioxolan-4-yl)methyl carbonate
CID 126497895
ethyl 6,7-dimethoxy-4-(4-methoxyphenyl)-2-methylquinoline-3-carboxylate;N-ethylethanamine
CID 19032350
ethyl 2-methyl-4-phenyl-6-(trifluoromethoxy)quinoline-3-carboxylate
CID 2135923

Frequently Asked Questions

What is the IUPAC name of [6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]quinolin-4-yl]oxymethyl ethyl carbonate?
The IUPAC name of [6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]quinolin-4-yl]oxymethyl ethyl carbonate (CID 170432340) is [6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]quinolin-4-yl]oxymethyl ethyl carbonate.
What is the SMILES notation for [6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]quinolin-4-yl]oxymethyl ethyl carbonate?
The canonical SMILES for [6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]quinolin-4-yl]oxymethyl ethyl carbonate is CCOC(=O)OCOc1c(-c2ccc(-c3ccc(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)phenyl]phenyl]quinolin-4-yl]oxymethyl ethyl carbonate?
The InChIKey is ZRIMNUQKMLHYFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClF3NO6/c1-4-36-27(34)38-15-37-26-21-13-22(29)24(35-3)14-23(21)33-16(2)25(26)19-7-5-17(6-8-19)18-9-11-20(12-10-18)39-28(30,31)32/h5-14H,4,15H2,1-3H3.
What are the key properties of [6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]quinolin-4-yl]oxymethyl ethyl carbonate?
[6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]quinolin-4-yl]oxymethyl ethyl carbonate has a molecular weight of 561.94 g/mol, XLogP of 7.95, 8 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)phenyl]phenyl]quinolin-4-yl]oxymethyl ethyl carbonate is sourced from PubChem (CID 170432340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).