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

C26H20F3NO5 — CID 70694152

IUPACethyl [3-methyl-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] carbonate
SMILESCCOC(=O)Oc1c(C)c(-c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)nc2ccccc12
InChIInChI=1S/C26H20F3NO5/c1-3-32-25(31)34-24-16(2)23(30-22-7-5-4-6-21(22)24)17-8-10-18(11-9-17)33-19-12-14-20(15-13-19)35-26(27,28)29/h4-15H,3H2,1-2H3
InChIKeyIKJUMJHBHGRLAO-UHFFFAOYSA-N
MW483.44 g/mol
LogP7.44
Rot. Bonds6

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

ethyl [3-methyl-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] carbonate (PubChem CID 70694152) has the molecular formula C26H20F3NO5 and a molecular weight of 483.44 g/mol. Its IUPAC name is ethyl [3-methyl-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] carbonate.

Molecular Properties

Compound Nameethyl [3-methyl-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] carbonate
PubChem CID70694152
Molecular FormulaC26H20F3NO5
Molecular Weight483.44 g/mol
Exact Mass483.13
IUPAC Nameethyl [3-methyl-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] carbonate
SMILESCCOC(=O)Oc1c(C)c(-c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)nc2ccccc12
InChIInChI=1S/C26H20F3NO5/c1-3-32-25(31)34-24-16(2)23(30-22-7-5-4-6-21(22)24)17-8-10-18(11-9-17)33-19-12-14-20(15-13-19)35-26(27,28)29/h4-15H,3H2,1-2H3
InChIKeyIKJUMJHBHGRLAO-UHFFFAOYSA-N
XLogP7.44
TPSA66.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.44
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl [3-methyl-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] carbonate?
The IUPAC name of ethyl [3-methyl-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] carbonate (CID 70694152) is ethyl [3-methyl-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] carbonate.
What is the SMILES notation for ethyl [3-methyl-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] carbonate?
The canonical SMILES for ethyl [3-methyl-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] carbonate is CCOC(=O)Oc1c(C)c(-c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)nc2ccccc12.
What is the InChIKey of ethyl [3-methyl-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] carbonate?
The InChIKey is IKJUMJHBHGRLAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3NO5/c1-3-32-25(31)34-24-16(2)23(30-22-7-5-4-6-21(22)24)17-8-10-18(11-9-17)33-19-12-14-20(15-13-19)35-26(27,28)29/h4-15H,3H2,1-2H3.
What are the key properties of ethyl [3-methyl-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] carbonate?
ethyl [3-methyl-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] carbonate has a molecular weight of 483.44 g/mol, XLogP of 7.44, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [3-methyl-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] carbonate is sourced from PubChem (CID 70694152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).