dimethyl 2-[[3-ethoxycarbonyl-7-(trifluoromethyl)quinolin-4-yl]amino]benzene-1,4-dicarboxylate

C23H19F3N2O6 — CID 23477154

IUPACdimethyl 2-[[3-ethoxycarbonyl-7-(trifluoromethyl)quinolin-4-yl]amino]benzene-1,4-dicarboxylate
SMILESCCOC(=O)c1cnc2cc(C(F)(F)F)ccc2c1Nc1cc(C(=O)OC)ccc1C(=O)OC
InChIInChI=1S/C23H19F3N2O6/c1-4-34-22(31)16-11-27-17-10-13(23(24,25)26)6-8-14(17)19(16)28-18-9-12(20(29)32-2)5-7-15(18)21(30)33-3/h5-11H,4H2,1-3H3,(H,27,28)
InChIKeyBZULGPLNGSUTBG-UHFFFAOYSA-N
MW476.41 g/mol
LogP4.75
Rot. Bonds6

About dimethyl 2-[[3-ethoxycarbonyl-7-(trifluoromethyl)quinolin-4-yl]amino]benzene-1,4-dicarboxylate

dimethyl 2-[[3-ethoxycarbonyl-7-(trifluoromethyl)quinolin-4-yl]amino]benzene-1,4-dicarboxylate (PubChem CID 23477154) has the molecular formula C23H19F3N2O6 and a molecular weight of 476.41 g/mol. Its IUPAC name is dimethyl 2-[[3-ethoxycarbonyl-7-(trifluoromethyl)quinolin-4-yl]amino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[3-ethoxycarbonyl-7-(trifluoromethyl)quinolin-4-yl]amino]benzene-1,4-dicarboxylate
PubChem CID23477154
Molecular FormulaC23H19F3N2O6
Molecular Weight476.41 g/mol
Exact Mass476.12
IUPAC Namedimethyl 2-[[3-ethoxycarbonyl-7-(trifluoromethyl)quinolin-4-yl]amino]benzene-1,4-dicarboxylate
SMILESCCOC(=O)c1cnc2cc(C(F)(F)F)ccc2c1Nc1cc(C(=O)OC)ccc1C(=O)OC
InChIInChI=1S/C23H19F3N2O6/c1-4-34-22(31)16-11-27-17-10-13(23(24,25)26)6-8-14(17)19(16)28-18-9-12(20(29)32-2)5-7-15(18)21(30)33-3/h5-11H,4H2,1-3H3,(H,27,28)
InChIKeyBZULGPLNGSUTBG-UHFFFAOYSA-N
XLogP4.75
TPSA103.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.41
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(2,5-dichloroanilino)-7-(trifluoromethyl)quinoline-3-carboxylate
CID 23477181
ethyl 4-(2,4-dichloroanilino)-7-(trifluoromethyl)quinoline-3-carboxylate
CID 23477194
ethyl 4-(4-chloro-2-methoxy-5-methylanilino)-7-(trifluoromethyl)quinoline-3-carboxylate
CID 15992869
3-O-ethyl 7-O-methyl 4-(methylamino)quinoline-3,7-dicarboxylate
CID 46397906
ethyl 4-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-7-(trifluoromethyl)quinoline-3-carboxylate
CID 23477202
3-O-ethyl 6-O-methyl 4-(2-ethylanilino)quinoline-3,6-dicarboxylate
CID 1187581
ethyl 4-[3,5-bis(trifluoromethyl)phenyl]-7-(trifluoromethyl)quinoline-3-carboxylate
CID 59205201
ethyl 4-[3-(4-methylpiperidin-1-yl)propylamino]-7-(trifluoromethyl)quinoline-3-carboxylate
CID 122174413
ethyl 4-(4-methoxycarbonylanilino)-6-methylquinoline-3-carboxylate
CID 1180834
ethyl 4-[4-[(5-nitro-1,3-thiazol-2-yl)sulfamoyl]anilino]-7-(trifluoromethyl)quinoline-3-carboxylate
CID 23477214
3-O-ethyl 6-O-methyl 4-(2-hydroxy-5-nitroanilino)quinoline-3,6-dicarboxylate
CID 23732315
diethyl 4-(4-anilinoanilino)quinoline-3,6-dicarboxylate
CID 23936289

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[3-ethoxycarbonyl-7-(trifluoromethyl)quinolin-4-yl]amino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[[3-ethoxycarbonyl-7-(trifluoromethyl)quinolin-4-yl]amino]benzene-1,4-dicarboxylate (CID 23477154) is dimethyl 2-[[3-ethoxycarbonyl-7-(trifluoromethyl)quinolin-4-yl]amino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[[3-ethoxycarbonyl-7-(trifluoromethyl)quinolin-4-yl]amino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[[3-ethoxycarbonyl-7-(trifluoromethyl)quinolin-4-yl]amino]benzene-1,4-dicarboxylate is CCOC(=O)c1cnc2cc(C(F)(F)F)ccc2c1Nc1cc(C(=O)OC)ccc1C(=O)OC.
What is the InChIKey of dimethyl 2-[[3-ethoxycarbonyl-7-(trifluoromethyl)quinolin-4-yl]amino]benzene-1,4-dicarboxylate?
The InChIKey is BZULGPLNGSUTBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N2O6/c1-4-34-22(31)16-11-27-17-10-13(23(24,25)26)6-8-14(17)19(16)28-18-9-12(20(29)32-2)5-7-15(18)21(30)33-3/h5-11H,4H2,1-3H3,(H,27,28).
What are the key properties of dimethyl 2-[[3-ethoxycarbonyl-7-(trifluoromethyl)quinolin-4-yl]amino]benzene-1,4-dicarboxylate?
dimethyl 2-[[3-ethoxycarbonyl-7-(trifluoromethyl)quinolin-4-yl]amino]benzene-1,4-dicarboxylate has a molecular weight of 476.41 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[3-ethoxycarbonyl-7-(trifluoromethyl)quinolin-4-yl]amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 23477154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).