2-[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]quinoline-4-carboxylic acid

C26H19F3N2O5 — CID 164618078

IUPAC2-[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]quinoline-4-carboxylic acid
SMILESCOc1cc(-c2cc(C(=O)O)c3ccccc3n2)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H19F3N2O5/c1-35-23-11-15(21-13-19(25(33)34)18-7-2-3-8-20(18)31-21)9-10-22(23)36-14-24(32)30-17-6-4-5-16(12-17)26(27,28)29/h2-13H,14H2,1H3,(H,30,32)(H,33,34)
InChIKeySEBZAIOJCOKHMQ-UHFFFAOYSA-N
MW496.44 g/mol
LogP5.64
Rot. Bonds7

About 2-[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]quinoline-4-carboxylic acid

2-[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]quinoline-4-carboxylic acid (PubChem CID 164618078) has the molecular formula C26H19F3N2O5 and a molecular weight of 496.44 g/mol. Its IUPAC name is 2-[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]quinoline-4-carboxylic acid
PubChem CID164618078
Molecular FormulaC26H19F3N2O5
Molecular Weight496.44 g/mol
Exact Mass496.12
IUPAC Name2-[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]quinoline-4-carboxylic acid
SMILESCOc1cc(-c2cc(C(=O)O)c3ccccc3n2)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H19F3N2O5/c1-35-23-11-15(21-13-19(25(33)34)18-7-2-3-8-20(18)31-21)9-10-22(23)36-14-24(32)30-17-6-4-5-16(12-17)26(27,28)29/h2-13H,14H2,1H3,(H,30,32)(H,33,34)
InChIKeySEBZAIOJCOKHMQ-UHFFFAOYSA-N
XLogP5.64
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.44
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]quinoline-4-carboxylic acid?
The IUPAC name of 2-[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]quinoline-4-carboxylic acid (CID 164618078) is 2-[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]quinoline-4-carboxylic acid.
What is the SMILES notation for 2-[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]quinoline-4-carboxylic acid?
The canonical SMILES for 2-[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]quinoline-4-carboxylic acid is COc1cc(-c2cc(C(=O)O)c3ccccc3n2)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]quinoline-4-carboxylic acid?
The InChIKey is SEBZAIOJCOKHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3N2O5/c1-35-23-11-15(21-13-19(25(33)34)18-7-2-3-8-20(18)31-21)9-10-22(23)36-14-24(32)30-17-6-4-5-16(12-17)26(27,28)29/h2-13H,14H2,1H3,(H,30,32)(H,33,34).
What are the key properties of 2-[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]quinoline-4-carboxylic acid?
2-[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]quinoline-4-carboxylic acid has a molecular weight of 496.44 g/mol, XLogP of 5.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]quinoline-4-carboxylic acid is sourced from PubChem (CID 164618078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).