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

C26H19F3N2O5 — CID 164628591

IUPAC2-[3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]quinoline-4-carboxylic acid
SMILESCOc1cc(-c2cc(C(=O)O)c3ccccc3n2)ccc1OCC(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C26H19F3N2O5/c1-35-23-12-15(21-13-17(25(33)34)16-6-2-4-8-19(16)30-21)10-11-22(23)36-14-24(32)31-20-9-5-3-7-18(20)26(27,28)29/h2-13H,14H2,1H3,(H,31,32)(H,33,34)
InChIKeyVOXAOWRBMMYUGR-UHFFFAOYSA-N
MW496.44 g/mol
LogP5.64
Rot. Bonds7

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

2-[3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]quinoline-4-carboxylic acid (PubChem CID 164628591) 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-[2-(trifluoromethyl)anilino]ethoxy]phenyl]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]quinoline-4-carboxylic acid
PubChem CID164628591
Molecular FormulaC26H19F3N2O5
Molecular Weight496.44 g/mol
Exact Mass496.12
IUPAC Name2-[3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]quinoline-4-carboxylic acid
SMILESCOc1cc(-c2cc(C(=O)O)c3ccccc3n2)ccc1OCC(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C26H19F3N2O5/c1-35-23-12-15(21-13-17(25(33)34)16-6-2-4-8-19(16)30-21)10-11-22(23)36-14-24(32)31-20-9-5-3-7-18(20)26(27,28)29/h2-13H,14H2,1H3,(H,31,32)(H,33,34)
InChIKeyVOXAOWRBMMYUGR-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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Related Compounds

4-(2-{[7-(Quinolin-2-ylmethoxy)-naphthalene-2-carbonyl]-amino}-ethyl)-benzoic acid
CID 9891157
2-(4-Ethoxyphenyl)quinoline-4-carboxylic acid
CID 673734
2-(3,4-Dimethoxyphenyl)quinoline-4-carboxylic acid
CID 673703
2-(3,4-dimethoxyphenyl)-N-(2-furylmethyl)-4-quinolinecarboxamide
CID 1009671
N-(2-hydroxyphenyl)-2-(4-methoxyphenyl)quinoline-4-carboxamide
CID 1038223
N-cyclopentyl-2-(3,4-dimethoxyphenyl)quinoline-4-carboxamide
CID 1223033
(2-Morpholin-4-yl-2-oxoethyl) 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 2358377
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-ethoxyphenyl)-4-quinolinecarboxamide
CID 1219675
2-(4-Propoxyphenyl)quinoline-4-carboxylic acid
CID 1913233
2-(1,3-benzodioxol-5-yl)-N-(3-morpholin-4-ylpropyl)quinoline-4-carboxamide
CID 2930838
2-[1-[3-methoxy-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-3-yl]acetic acid
CID 10300616
6-Fluoro-3-methyl-2-(4-phenoxyphenyl)quinoline-4-carboxylic acid
CID 13960632

Frequently Asked Questions

What is the IUPAC name of 2-[3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]quinoline-4-carboxylic acid?
The IUPAC name of 2-[3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]quinoline-4-carboxylic acid (CID 164628591) is 2-[3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]quinoline-4-carboxylic acid.
What is the SMILES notation for 2-[3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]quinoline-4-carboxylic acid?
The canonical SMILES for 2-[3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]quinoline-4-carboxylic acid is COc1cc(-c2cc(C(=O)O)c3ccccc3n2)ccc1OCC(=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 2-[3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]quinoline-4-carboxylic acid?
The InChIKey is VOXAOWRBMMYUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3N2O5/c1-35-23-12-15(21-13-17(25(33)34)16-6-2-4-8-19(16)30-21)10-11-22(23)36-14-24(32)31-20-9-5-3-7-18(20)26(27,28)29/h2-13H,14H2,1H3,(H,31,32)(H,33,34).
What are the key properties of 2-[3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]quinoline-4-carboxylic acid?
2-[3-methoxy-4-[2-oxo-2-[2-(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-[2-(trifluoromethyl)anilino]ethoxy]phenyl]quinoline-4-carboxylic acid is sourced from PubChem (CID 164628591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).