2-[[3-ethoxycarbonyl-6-(trifluoromethoxy)quinolin-4-yl]amino]benzoic acid

C20H15F3N2O5 — CID 1043578

IUPAC2-[[3-ethoxycarbonyl-6-(trifluoromethoxy)quinolin-4-yl]amino]benzoic acid
SMILESCCOC(=O)c1cnc2ccc(OC(F)(F)F)cc2c1Nc1ccccc1C(=O)O
InChIInChI=1S/C20H15F3N2O5/c1-2-29-19(28)14-10-24-15-8-7-11(30-20(21,22)23)9-13(15)17(14)25-16-6-4-3-5-12(16)18(26)27/h3-10H,2H2,1H3,(H,24,25)(H,26,27)
InChIKeyFWJMVZAVAUGMDX-UHFFFAOYSA-N
MW420.34 g/mol
LogP4.75
Rot. Bonds6

About 2-[[3-ethoxycarbonyl-6-(trifluoromethoxy)quinolin-4-yl]amino]benzoic acid

2-[[3-ethoxycarbonyl-6-(trifluoromethoxy)quinolin-4-yl]amino]benzoic acid (PubChem CID 1043578) has the molecular formula C20H15F3N2O5 and a molecular weight of 420.34 g/mol. Its IUPAC name is 2-[[3-ethoxycarbonyl-6-(trifluoromethoxy)quinolin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[3-ethoxycarbonyl-6-(trifluoromethoxy)quinolin-4-yl]amino]benzoic acid
PubChem CID1043578
Molecular FormulaC20H15F3N2O5
Molecular Weight420.34 g/mol
Exact Mass420.09
IUPAC Name2-[[3-ethoxycarbonyl-6-(trifluoromethoxy)quinolin-4-yl]amino]benzoic acid
SMILESCCOC(=O)c1cnc2ccc(OC(F)(F)F)cc2c1Nc1ccccc1C(=O)O
InChIInChI=1S/C20H15F3N2O5/c1-2-29-19(28)14-10-24-15-8-7-11(30-20(21,22)23)9-13(15)17(14)25-16-6-4-3-5-12(16)18(26)27/h3-10H,2H2,1H3,(H,24,25)(H,26,27)
InChIKeyFWJMVZAVAUGMDX-UHFFFAOYSA-N
XLogP4.75
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.34
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-ethoxycarbonyl-6-(trifluoromethoxy)quinolin-4-yl]amino]benzoic acid?
The IUPAC name of 2-[[3-ethoxycarbonyl-6-(trifluoromethoxy)quinolin-4-yl]amino]benzoic acid (CID 1043578) is 2-[[3-ethoxycarbonyl-6-(trifluoromethoxy)quinolin-4-yl]amino]benzoic acid.
What is the SMILES notation for 2-[[3-ethoxycarbonyl-6-(trifluoromethoxy)quinolin-4-yl]amino]benzoic acid?
The canonical SMILES for 2-[[3-ethoxycarbonyl-6-(trifluoromethoxy)quinolin-4-yl]amino]benzoic acid is CCOC(=O)c1cnc2ccc(OC(F)(F)F)cc2c1Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[[3-ethoxycarbonyl-6-(trifluoromethoxy)quinolin-4-yl]amino]benzoic acid?
The InChIKey is FWJMVZAVAUGMDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N2O5/c1-2-29-19(28)14-10-24-15-8-7-11(30-20(21,22)23)9-13(15)17(14)25-16-6-4-3-5-12(16)18(26)27/h3-10H,2H2,1H3,(H,24,25)(H,26,27).
What are the key properties of 2-[[3-ethoxycarbonyl-6-(trifluoromethoxy)quinolin-4-yl]amino]benzoic acid?
2-[[3-ethoxycarbonyl-6-(trifluoromethoxy)quinolin-4-yl]amino]benzoic acid has a molecular weight of 420.34 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-ethoxycarbonyl-6-(trifluoromethoxy)quinolin-4-yl]amino]benzoic acid is sourced from PubChem (CID 1043578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).