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

C31H21ClF3NO5 — CID 126483226

IUPAC[6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] benzoate
SMILESCOc1cc2nc(C)c(-c3ccc(Oc4ccc(OC(F)(F)F)cc4)cc3)c(OC(=O)c3ccccc3)c2cc1Cl
InChIInChI=1S/C31H21ClF3NO5/c1-18-28(19-8-10-21(11-9-19)39-22-12-14-23(15-13-22)41-31(33,34)35)29(40-30(37)20-6-4-3-5-7-20)24-16-25(32)27(38-2)17-26(24)36-18/h3-17H,1-2H3
InChIKeyYJQIEQPDQNWJDE-UHFFFAOYSA-N
MW579.96 g/mol
LogP8.78
Rot. Bonds7

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

[6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] benzoate (PubChem CID 126483226) has the molecular formula C31H21ClF3NO5 and a molecular weight of 579.96 g/mol. Its IUPAC name is [6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] benzoate.

Molecular Properties

Compound Name[6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] benzoate
PubChem CID126483226
Molecular FormulaC31H21ClF3NO5
Molecular Weight579.96 g/mol
Exact Mass579.11
IUPAC Name[6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] benzoate
SMILESCOc1cc2nc(C)c(-c3ccc(Oc4ccc(OC(F)(F)F)cc4)cc3)c(OC(=O)c3ccccc3)c2cc1Cl
InChIInChI=1S/C31H21ClF3NO5/c1-18-28(19-8-10-21(11-9-19)39-22-12-14-23(15-13-22)41-31(33,34)35)29(40-30(37)20-6-4-3-5-7-20)24-16-25(32)27(38-2)17-26(24)36-18/h3-17H,1-2H3
InChIKeyYJQIEQPDQNWJDE-UHFFFAOYSA-N
XLogP8.78
TPSA66.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.96
LogP ≤ 58.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] benzoate?
The IUPAC name of [6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] benzoate (CID 126483226) is [6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] benzoate.
What is the SMILES notation for [6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] benzoate?
The canonical SMILES for [6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] benzoate is COc1cc2nc(C)c(-c3ccc(Oc4ccc(OC(F)(F)F)cc4)cc3)c(OC(=O)c3ccccc3)c2cc1Cl.
What is the InChIKey of [6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] benzoate?
The InChIKey is YJQIEQPDQNWJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21ClF3NO5/c1-18-28(19-8-10-21(11-9-19)39-22-12-14-23(15-13-22)41-31(33,34)35)29(40-30(37)20-6-4-3-5-7-20)24-16-25(32)27(38-2)17-26(24)36-18/h3-17H,1-2H3.
What are the key properties of [6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] benzoate?
[6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] benzoate has a molecular weight of 579.96 g/mol, XLogP of 8.78, 7 rotatable bonds, 0 hydrogen bond donors, and 6 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] benzoate is sourced from PubChem (CID 126483226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).