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

C27H21ClF3NO4 — CID 67608606

IUPAC[7-chloro-3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-yl] ethyl carbonate
SMILESCCOC(=O)Oc1c(C)c(-c2ccc(Cc3ccc(OC(F)(F)F)cc3)cc2)nc2cc(Cl)ccc12
InChIInChI=1S/C27H21ClF3NO4/c1-3-34-26(33)35-25-16(2)24(32-23-15-20(28)10-13-22(23)25)19-8-4-17(5-9-19)14-18-6-11-21(12-7-18)36-27(29,30)31/h4-13,15H,3,14H2,1-2H3
InChIKeyJARZZVBLDJELKY-UHFFFAOYSA-N
MW515.92 g/mol
LogP7.89
Rot. Bonds6

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

[7-chloro-3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-yl] ethyl carbonate (PubChem CID 67608606) has the molecular formula C27H21ClF3NO4 and a molecular weight of 515.92 g/mol. Its IUPAC name is [7-chloro-3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-yl] ethyl carbonate.

Molecular Properties

Compound Name[7-chloro-3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-yl] ethyl carbonate
PubChem CID67608606
Molecular FormulaC27H21ClF3NO4
Molecular Weight515.92 g/mol
Exact Mass515.11
IUPAC Name[7-chloro-3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-yl] ethyl carbonate
SMILESCCOC(=O)Oc1c(C)c(-c2ccc(Cc3ccc(OC(F)(F)F)cc3)cc2)nc2cc(Cl)ccc12
InChIInChI=1S/C27H21ClF3NO4/c1-3-34-26(33)35-25-16(2)24(32-23-15-20(28)10-13-22(23)25)19-8-4-17(5-9-19)14-18-6-11-21(12-7-18)36-27(29,30)31/h4-13,15H,3,14H2,1-2H3
InChIKeyJARZZVBLDJELKY-UHFFFAOYSA-N
XLogP7.89
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.92
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [7-chloro-3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-yl] ethyl carbonate?
The IUPAC name of [7-chloro-3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-yl] ethyl carbonate (CID 67608606) is [7-chloro-3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-yl] ethyl carbonate.
What is the SMILES notation for [7-chloro-3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-yl] ethyl carbonate?
The canonical SMILES for [7-chloro-3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-yl] ethyl carbonate is CCOC(=O)Oc1c(C)c(-c2ccc(Cc3ccc(OC(F)(F)F)cc3)cc2)nc2cc(Cl)ccc12.
What is the InChIKey of [7-chloro-3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-yl] ethyl carbonate?
The InChIKey is JARZZVBLDJELKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClF3NO4/c1-3-34-26(33)35-25-16(2)24(32-23-15-20(28)10-13-22(23)25)19-8-4-17(5-9-19)14-18-6-11-21(12-7-18)36-27(29,30)31/h4-13,15H,3,14H2,1-2H3.
What are the key properties of [7-chloro-3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-yl] ethyl carbonate?
[7-chloro-3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-yl] ethyl carbonate has a molecular weight of 515.92 g/mol, XLogP of 7.89, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-chloro-3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-yl] ethyl carbonate is sourced from PubChem (CID 67608606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).