ethyl 4-(4-chloro-2-methoxy-5-methylanilino)-7-(trifluoromethyl)quinoline-3-carboxylate

C21H18ClF3N2O3 — CID 15992869

IUPACethyl 4-(4-chloro-2-methoxy-5-methylanilino)-7-(trifluoromethyl)quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2cc(C(F)(F)F)ccc2c1Nc1cc(C)c(Cl)cc1OC
InChIInChI=1S/C21H18ClF3N2O3/c1-4-30-20(28)14-10-26-16-8-12(21(23,24)25)5-6-13(16)19(14)27-17-7-11(2)15(22)9-18(17)29-3/h5-10H,4H2,1-3H3,(H,26,27)
InChIKeyNINWGAXZGYJDON-UHFFFAOYSA-N
MW438.83 g/mol
LogP6.14
Rot. Bonds5

About ethyl 4-(4-chloro-2-methoxy-5-methylanilino)-7-(trifluoromethyl)quinoline-3-carboxylate

ethyl 4-(4-chloro-2-methoxy-5-methylanilino)-7-(trifluoromethyl)quinoline-3-carboxylate (PubChem CID 15992869) has the molecular formula C21H18ClF3N2O3 and a molecular weight of 438.83 g/mol. Its IUPAC name is ethyl 4-(4-chloro-2-methoxy-5-methylanilino)-7-(trifluoromethyl)quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-chloro-2-methoxy-5-methylanilino)-7-(trifluoromethyl)quinoline-3-carboxylate
PubChem CID15992869
Molecular FormulaC21H18ClF3N2O3
Molecular Weight438.83 g/mol
Exact Mass438.10
IUPAC Nameethyl 4-(4-chloro-2-methoxy-5-methylanilino)-7-(trifluoromethyl)quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2cc(C(F)(F)F)ccc2c1Nc1cc(C)c(Cl)cc1OC
InChIInChI=1S/C21H18ClF3N2O3/c1-4-30-20(28)14-10-26-16-8-12(21(23,24)25)5-6-13(16)19(14)27-17-7-11(2)15(22)9-18(17)29-3/h5-10H,4H2,1-3H3,(H,26,27)
InChIKeyNINWGAXZGYJDON-UHFFFAOYSA-N
XLogP6.14
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.83
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
dimethyl 2-[[3-ethoxycarbonyl-7-(trifluoromethyl)quinolin-4-yl]amino]benzene-1,4-dicarboxylate
CID 23477154
ethyl 7-chloro-6-methoxy-4-(2-methoxy-5-methylanilino)quinoline-3-carboxylate
CID 22333896
ethyl 6-chloro-4-hydrazinyl-7-methoxyquinoline-3-carboxylate
CID 107623171
ethyl 4-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-7-(trifluoromethyl)quinoline-3-carboxylate
CID 23477202
ethyl 4-[3,5-bis(trifluoromethyl)phenyl]-7-(trifluoromethyl)quinoline-3-carboxylate
CID 59205201
ethyl 7,8-dichloro-4-(2,5-dimethoxyanilino)quinoline-3-carboxylate
CID 23995336
ethyl 7-chloro-6-methoxy-4-(methylamino)quinoline-3-carboxylate
CID 54773034
ethyl 6,8-dichloro-4-(5-chloro-2-methoxyanilino)quinoline-3-carboxylate
CID 23853494
ethyl 4-(5-chloro-2-methoxyanilino)-7-methyl-1,8-naphthyridine-3-carboxylate
CID 19258344
3-[(3-ethoxycarbonyl-8-methoxyquinolin-4-yl)amino]-4-methylbenzoic acid;hydrochloride
CID 18590598

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-chloro-2-methoxy-5-methylanilino)-7-(trifluoromethyl)quinoline-3-carboxylate?
The IUPAC name of ethyl 4-(4-chloro-2-methoxy-5-methylanilino)-7-(trifluoromethyl)quinoline-3-carboxylate (CID 15992869) is ethyl 4-(4-chloro-2-methoxy-5-methylanilino)-7-(trifluoromethyl)quinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-chloro-2-methoxy-5-methylanilino)-7-(trifluoromethyl)quinoline-3-carboxylate?
The canonical SMILES for ethyl 4-(4-chloro-2-methoxy-5-methylanilino)-7-(trifluoromethyl)quinoline-3-carboxylate is CCOC(=O)c1cnc2cc(C(F)(F)F)ccc2c1Nc1cc(C)c(Cl)cc1OC.
What is the InChIKey of ethyl 4-(4-chloro-2-methoxy-5-methylanilino)-7-(trifluoromethyl)quinoline-3-carboxylate?
The InChIKey is NINWGAXZGYJDON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N2O3/c1-4-30-20(28)14-10-26-16-8-12(21(23,24)25)5-6-13(16)19(14)27-17-7-11(2)15(22)9-18(17)29-3/h5-10H,4H2,1-3H3,(H,26,27).
What are the key properties of ethyl 4-(4-chloro-2-methoxy-5-methylanilino)-7-(trifluoromethyl)quinoline-3-carboxylate?
ethyl 4-(4-chloro-2-methoxy-5-methylanilino)-7-(trifluoromethyl)quinoline-3-carboxylate has a molecular weight of 438.83 g/mol, XLogP of 6.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-chloro-2-methoxy-5-methylanilino)-7-(trifluoromethyl)quinoline-3-carboxylate is sourced from PubChem (CID 15992869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).