3-[[3-ethoxycarbonyl-8-(trifluoromethyl)quinolin-4-yl]amino]benzoate

C20H14F3N2O4- — CID 3301272

IUPAC3-[[3-ethoxycarbonyl-8-(trifluoromethyl)quinolin-4-yl]amino]benzoate
SMILESCCOC(=O)c1cnc2c(C(F)(F)F)cccc2c1Nc1cccc(C(=O)[O-])c1
InChIInChI=1S/C20H15F3N2O4/c1-2-29-19(28)14-10-24-17-13(7-4-8-15(17)20(21,22)23)16(14)25-12-6-3-5-11(9-12)18(26)27/h3-10H,2H2,1H3,(H,24,25)(H,26,27)/p-1
InChIKeyBKFIKQNQHXENBS-UHFFFAOYSA-M
MW403.34 g/mol
LogP3.54
Rot. Bonds5

About 3-[[3-ethoxycarbonyl-8-(trifluoromethyl)quinolin-4-yl]amino]benzoate

3-[[3-ethoxycarbonyl-8-(trifluoromethyl)quinolin-4-yl]amino]benzoate (PubChem CID 3301272) has the molecular formula C20H14F3N2O4- and a molecular weight of 403.34 g/mol. Its IUPAC name is 3-[[3-ethoxycarbonyl-8-(trifluoromethyl)quinolin-4-yl]amino]benzoate.

Molecular Properties

Compound Name3-[[3-ethoxycarbonyl-8-(trifluoromethyl)quinolin-4-yl]amino]benzoate
PubChem CID3301272
Molecular FormulaC20H14F3N2O4-
Molecular Weight403.34 g/mol
Exact Mass403.09
IUPAC Name3-[[3-ethoxycarbonyl-8-(trifluoromethyl)quinolin-4-yl]amino]benzoate
SMILESCCOC(=O)c1cnc2c(C(F)(F)F)cccc2c1Nc1cccc(C(=O)[O-])c1
InChIInChI=1S/C20H15F3N2O4/c1-2-29-19(28)14-10-24-17-13(7-4-8-15(17)20(21,22)23)16(14)25-12-6-3-5-11(9-12)18(26)27/h3-10H,2H2,1H3,(H,24,25)(H,26,27)/p-1
InChIKeyBKFIKQNQHXENBS-UHFFFAOYSA-M
XLogP3.54
TPSA91.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.34
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(3-ethoxycarbonylbenzo[h]quinolin-4-yl)amino]benzoate
CID 3413955
ethyl 4-(3-ethoxycarbonylanilino)-8-ethylquinoline-3-carboxylate
CID 23734415
ethyl 4-(3-hydroxyanilino)-8-methylquinoline-3-carboxylate
CID 700745
3-[(6-chloro-3-ethoxycarbonyl-8-methylquinolin-4-yl)amino]benzoic acid;hydrochloride
CID 2790542
ethyl 4-anilino-8-chloroquinoline-3-carboxylate
CID 728783
ethyl 4-anilino-8-(dimethylamino)quinoline-3-carboxylate;hydrochloride
CID 13038524
3-[(6-ethoxy-3-ethoxycarbonylquinolin-4-yl)amino]benzoic acid
CID 1187193
ethyl 4-(3-ethoxycarbonylanilino)-6-methoxyquinoline-3-carboxylate
CID 23885216
ethyl 6,8-difluoro-4-(3-methylanilino)quinoline-3-carboxylate
CID 23239653
3-[(3-ethoxycarbonyl-6-methoxyquinolin-4-yl)amino]benzoic acid;hydrochloride
CID 2790549
ethyl 8-chloro-4-(4-methylanilino)quinoline-3-carboxylate
CID 709130
ethyl 4-(4-hydroxyanilino)-8-methylquinoline-3-carboxylate;hydrochloride
CID 2790966

Frequently Asked Questions

What is the IUPAC name of 3-[[3-ethoxycarbonyl-8-(trifluoromethyl)quinolin-4-yl]amino]benzoate?
The IUPAC name of 3-[[3-ethoxycarbonyl-8-(trifluoromethyl)quinolin-4-yl]amino]benzoate (CID 3301272) is 3-[[3-ethoxycarbonyl-8-(trifluoromethyl)quinolin-4-yl]amino]benzoate.
What is the SMILES notation for 3-[[3-ethoxycarbonyl-8-(trifluoromethyl)quinolin-4-yl]amino]benzoate?
The canonical SMILES for 3-[[3-ethoxycarbonyl-8-(trifluoromethyl)quinolin-4-yl]amino]benzoate is CCOC(=O)c1cnc2c(C(F)(F)F)cccc2c1Nc1cccc(C(=O)[O-])c1.
What is the InChIKey of 3-[[3-ethoxycarbonyl-8-(trifluoromethyl)quinolin-4-yl]amino]benzoate?
The InChIKey is BKFIKQNQHXENBS-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H15F3N2O4/c1-2-29-19(28)14-10-24-17-13(7-4-8-15(17)20(21,22)23)16(14)25-12-6-3-5-11(9-12)18(26)27/h3-10H,2H2,1H3,(H,24,25)(H,26,27)/p-1.
What are the key properties of 3-[[3-ethoxycarbonyl-8-(trifluoromethyl)quinolin-4-yl]amino]benzoate?
3-[[3-ethoxycarbonyl-8-(trifluoromethyl)quinolin-4-yl]amino]benzoate has a molecular weight of 403.34 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-ethoxycarbonyl-8-(trifluoromethyl)quinolin-4-yl]amino]benzoate is sourced from PubChem (CID 3301272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).