ethyl 4-chloro-6-(trifluoromethoxy)quinoline-3-carboxylate;ethyl 4-(2-cyanoanilino)-6-(trifluoromethoxy)quinoline-3-carboxylate

C33H23ClF6N4O6 — CID 175213143

IUPACethyl 4-chloro-6-(trifluoromethoxy)quinoline-3-carboxylate;ethyl 4-(2-cyanoanilino)-6-(trifluoromethoxy)quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(OC(F)(F)F)cc2c1Cl.CCOC(=O)c1cnc2ccc(OC(F)(F)F)cc2c1Nc1ccccc1C#N
InChIInChI=1S/C20H14F3N3O3.C13H9ClF3NO3/c1-2-28-19(27)15-11-25-17-8-7-13(29-20(21,22)23)9-14(17)18(15)26-16-6-4-3-5-12(16)10-24;1-2-20-12(19)9-6-18-10-4-3-7(21-13(15,16)17)5-8(10)11(9)14/h3-9,11H,2H2,1H3,(H,25,26);3-6H,2H2,1H3
InChIKeyJYVRZHIVQDIYAW-UHFFFAOYSA-N
MW721.01 g/mol
LogP8.89
Rot. Bonds8

About ethyl 4-chloro-6-(trifluoromethoxy)quinoline-3-carboxylate;ethyl 4-(2-cyanoanilino)-6-(trifluoromethoxy)quinoline-3-carboxylate

ethyl 4-chloro-6-(trifluoromethoxy)quinoline-3-carboxylate;ethyl 4-(2-cyanoanilino)-6-(trifluoromethoxy)quinoline-3-carboxylate (PubChem CID 175213143) has the molecular formula C33H23ClF6N4O6 and a molecular weight of 721.01 g/mol. Its IUPAC name is ethyl 4-chloro-6-(trifluoromethoxy)quinoline-3-carboxylate;ethyl 4-(2-cyanoanilino)-6-(trifluoromethoxy)quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloro-6-(trifluoromethoxy)quinoline-3-carboxylate;ethyl 4-(2-cyanoanilino)-6-(trifluoromethoxy)quinoline-3-carboxylate
PubChem CID175213143
Molecular FormulaC33H23ClF6N4O6
Molecular Weight721.01 g/mol
Exact Mass720.12
IUPAC Nameethyl 4-chloro-6-(trifluoromethoxy)quinoline-3-carboxylate;ethyl 4-(2-cyanoanilino)-6-(trifluoromethoxy)quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(OC(F)(F)F)cc2c1Cl.CCOC(=O)c1cnc2ccc(OC(F)(F)F)cc2c1Nc1ccccc1C#N
InChIInChI=1S/C20H14F3N3O3.C13H9ClF3NO3/c1-2-28-19(27)15-11-25-17-8-7-13(29-20(21,22)23)9-14(17)18(15)26-16-6-4-3-5-12(16)10-24;1-2-20-12(19)9-6-18-10-4-3-7(21-13(15,16)17)5-8(10)11(9)14/h3-9,11H,2H2,1H3,(H,25,26);3-6H,2H2,1H3
InChIKeyJYVRZHIVQDIYAW-UHFFFAOYSA-N
XLogP8.89
TPSA132.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.01
LogP ≤ 58.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-6-(trifluoromethoxy)quinoline-3-carboxylate;ethyl 4-(2-cyanoanilino)-6-(trifluoromethoxy)quinoline-3-carboxylate?
The IUPAC name of ethyl 4-chloro-6-(trifluoromethoxy)quinoline-3-carboxylate;ethyl 4-(2-cyanoanilino)-6-(trifluoromethoxy)quinoline-3-carboxylate (CID 175213143) is ethyl 4-chloro-6-(trifluoromethoxy)quinoline-3-carboxylate;ethyl 4-(2-cyanoanilino)-6-(trifluoromethoxy)quinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-chloro-6-(trifluoromethoxy)quinoline-3-carboxylate;ethyl 4-(2-cyanoanilino)-6-(trifluoromethoxy)quinoline-3-carboxylate?
The canonical SMILES for ethyl 4-chloro-6-(trifluoromethoxy)quinoline-3-carboxylate;ethyl 4-(2-cyanoanilino)-6-(trifluoromethoxy)quinoline-3-carboxylate is CCOC(=O)c1cnc2ccc(OC(F)(F)F)cc2c1Cl.CCOC(=O)c1cnc2ccc(OC(F)(F)F)cc2c1Nc1ccccc1C#N.
What is the InChIKey of ethyl 4-chloro-6-(trifluoromethoxy)quinoline-3-carboxylate;ethyl 4-(2-cyanoanilino)-6-(trifluoromethoxy)quinoline-3-carboxylate?
The InChIKey is JYVRZHIVQDIYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N3O3.C13H9ClF3NO3/c1-2-28-19(27)15-11-25-17-8-7-13(29-20(21,22)23)9-14(17)18(15)26-16-6-4-3-5-12(16)10-24;1-2-20-12(19)9-6-18-10-4-3-7(21-13(15,16)17)5-8(10)11(9)14/h3-9,11H,2H2,1H3,(H,25,26);3-6H,2H2,1H3.
What are the key properties of ethyl 4-chloro-6-(trifluoromethoxy)quinoline-3-carboxylate;ethyl 4-(2-cyanoanilino)-6-(trifluoromethoxy)quinoline-3-carboxylate?
ethyl 4-chloro-6-(trifluoromethoxy)quinoline-3-carboxylate;ethyl 4-(2-cyanoanilino)-6-(trifluoromethoxy)quinoline-3-carboxylate has a molecular weight of 721.01 g/mol, XLogP of 8.89, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-6-(trifluoromethoxy)quinoline-3-carboxylate;ethyl 4-(2-cyanoanilino)-6-(trifluoromethoxy)quinoline-3-carboxylate is sourced from PubChem (CID 175213143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).