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

C28H23ClF3NO5 — CID 126497896

IUPAC[6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] 2-methylpropanoate
SMILESCc1nc2cc(CO)c(Cl)cc2c(OC(=O)C(C)C)c1-c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C28H23ClF3NO5/c1-15(2)27(35)37-26-22-13-23(29)18(14-34)12-24(22)33-16(3)25(26)17-4-6-19(7-5-17)36-20-8-10-21(11-9-20)38-28(30,31)32/h4-13,15,34H,14H2,1-3H3
InChIKeyCGZMROFGNYXKAY-UHFFFAOYSA-N
MW545.94 g/mol
LogP7.61
Rot. Bonds7

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

[6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] 2-methylpropanoate (PubChem CID 126497896) has the molecular formula C28H23ClF3NO5 and a molecular weight of 545.94 g/mol. Its IUPAC name is [6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] 2-methylpropanoate
PubChem CID126497896
Molecular FormulaC28H23ClF3NO5
Molecular Weight545.94 g/mol
Exact Mass545.12
IUPAC Name[6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] 2-methylpropanoate
SMILESCc1nc2cc(CO)c(Cl)cc2c(OC(=O)C(C)C)c1-c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C28H23ClF3NO5/c1-15(2)27(35)37-26-22-13-23(29)18(14-34)12-24(22)33-16(3)25(26)17-4-6-19(7-5-17)36-20-8-10-21(11-9-20)38-28(30,31)32/h4-13,15,34H,14H2,1-3H3
InChIKeyCGZMROFGNYXKAY-UHFFFAOYSA-N
XLogP7.61
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.94
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] 2-methylpropanoate?
The IUPAC name of [6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] 2-methylpropanoate (CID 126497896) is [6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] 2-methylpropanoate.
What is the SMILES notation for [6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] 2-methylpropanoate?
The canonical SMILES for [6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] 2-methylpropanoate is Cc1nc2cc(CO)c(Cl)cc2c(OC(=O)C(C)C)c1-c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of [6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] 2-methylpropanoate?
The InChIKey is CGZMROFGNYXKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClF3NO5/c1-15(2)27(35)37-26-22-13-23(29)18(14-34)12-24(22)33-16(3)25(26)17-4-6-19(7-5-17)36-20-8-10-21(11-9-20)38-28(30,31)32/h4-13,15,34H,14H2,1-3H3.
What are the key properties of [6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] 2-methylpropanoate?
[6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] 2-methylpropanoate has a molecular weight of 545.94 g/mol, XLogP of 7.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] 2-methylpropanoate is sourced from PubChem (CID 126497896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).