2-[6-chloro-4-(4-chlorophenyl)-2-ethylquinolin-3-yl]pentanoic acid;ethyl 2-[6-chloro-4-(4-chlorophenyl)-2-ethenylquinolin-3-yl]pentanoate;ethyl 2-[6-chloro-4-(4-chlorophenyl)-2-ethylquinolin-3-yl]pentanoate;ethyl 2-[6-chloro-4-(4-chlorophenyl)-2-oxo-1H-quinolin-3-yl]pentanoate;ethyl 2-[6-chloro-4-(4-chlorophenyl)-2-(trifluoromethylsulfonyloxy)quinolin-3-yl]pentanoate

C115H110Cl10F3N5O14S — CID 161116973

IUPAC2-[6-chloro-4-(4-chlorophenyl)-2-ethylquinolin-3-yl]pentanoic acid;ethyl 2-[6-chloro-4-(4-chlorophenyl)-2-ethenylquinolin-3-yl]pentanoate;ethyl 2-[6-chloro-4-(4-chlorophenyl)-2-ethylquinolin-3-yl]pentanoate;ethyl 2-[6-chloro-4-(4-chlorophenyl)-2-oxo-1H-quinolin-3-yl]pentanoate;ethyl 2-[6-chloro-4-(4-chlorophenyl)-2-(trifluoromethylsulfonyloxy)quinolin-3-yl]pentanoate
SMILESC=Cc1nc2ccc(Cl)cc2c(-c2ccc(Cl)cc2)c1C(CCC)C(=O)OCC.CCCC(C(=O)O)c1c(CC)nc2ccc(Cl)cc2c1-c1ccc(Cl)cc1.CCCC(C(=O)OCC)c1c(-c2ccc(Cl)cc2)c2cc(Cl)ccc2[nH]c1=O.CCCC(C(=O)OCC)c1c(CC)nc2ccc(Cl)cc2c1-c1ccc(Cl)cc1.CCCC(C(=O)OCC)c1c(OS(=O)(=O)C(F)(F)F)nc2ccc(Cl)cc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C24H25Cl2NO2.C24H23Cl2NO2.C23H20Cl2F3NO5S.C22H21Cl2NO3.C22H21Cl2NO2/c2*1-4-7-18(24(28)29-6-3)23-20(5-2)27-21-13-12-17(26)14-19(21)22(23)15-8-10-16(25)11-9-15;1-3-5-16(22(30)33-4-2)20-19(13-6-8-14(24)9-7-13)17-12-15(25)10-11-18(17)29-21(20)34-35(31,32)23(26,27)28;1-3-5-16(22(27)28-4-2)20-19(13-6-8-14(23)9-7-13)17-12-15(24)10-11-18(17)25-21(20)26;1-3-5-16(22(26)27)21-18(4-2)25-19-11-10-15(24)12-17(19)20(21)13-6-8-14(23)9-7-13/h8-14,18H,4-7H2,1-3H3;5,8-14,18H,2,4,6-7H2,1,3H3;6-12,16H,3-5H2,1-2H3;6-12,16H,3-5H2,1-2H3,(H,25,26);6-12,16H,3-5H2,1-2H3,(H,26,27)
InChIKeyUKLFWEXCXBMGJU-UHFFFAOYSA-N
MW2229.76 g/mol
LogP34.09
Rot. Bonds34

About 2-[6-chloro-4-(4-chlorophenyl)-2-ethylquinolin-3-yl]pentanoic acid;ethyl 2-[6-chloro-4-(4-chlorophenyl)-2-ethenylquinolin-3-yl]pentanoate;ethyl 2-[6-chloro-4-(4-chlorophenyl)-2-ethylquinolin-3-yl]pentanoate;ethyl 2-[6-chloro-4-(4-chlorophenyl)-2-oxo-1H-quinolin-3-yl]pentanoate;ethyl 2-[6-chloro-4-(4-chlorophenyl)-2-(trifluoromethylsulfonyloxy)quinolin-3-yl]pentanoate

2-[6-chloro-4-(4-chlorophenyl)-2-ethylquinolin-3-yl]pentanoic acid;ethyl 2-[6-chloro-4-(4-chlorophenyl)-2-ethenylquinolin-3-yl]pentanoate;ethyl 2-[6-chloro-4-(4-chlorophenyl)-2-ethylquinolin-3-yl]pentanoate;ethyl 2-[6-chloro-4-(4-chlorophenyl)-2-oxo-1H-quinolin-3-yl]pentanoate;ethyl 2-[6-chloro-4-(4-chlorophenyl)-2-(trifluoromethylsulfonyloxy)quinolin-3-yl]pentanoate (PubChem CID 161116973) has the molecular formula C115H110Cl10F3N5O14S and a molecular weight of 2229.76 g/mol. Its IUPAC name is 2-[6-chloro-4-(4-chlorophenyl)-2-ethylquinolin-3-yl]pentanoic acid;ethyl 2-[6-chloro-4-(4-chlorophenyl)-2-ethenylquinolin-3-yl]pentanoate;ethyl 2-[6-chloro-4-(4-chlorophenyl)-2-ethylquinolin-3-yl]pentanoate;ethyl 2-[6-chloro-4-(4-chlorophenyl)-2-oxo-1H-quinolin-3-yl]pentanoate;ethyl 2-[6-chloro-4-(4-chlorophenyl)-2-(trifluoromethylsulfonyloxy)quinolin-3-yl]pentanoate.

Molecular Properties

Compound Name2-[6-chloro-4-(4-chlorophenyl)-2-ethylquinolin-3-yl]pentanoic acid;ethyl 2-[6-chloro-4-(4-chlorophenyl)-2-ethenylquinolin-3-yl]pentanoate;ethyl 2-[6-chloro-4-(4-chlorophenyl)-2-ethylquinolin-3-yl]pentanoate;ethyl 2-[6-chloro-4-(4-chlorophenyl)-2-oxo-1H-quinolin-3-yl]pentanoate;ethyl 2-[6-chloro-4-(4-chlorophenyl)-2-(trifluoromethylsulfonyloxy)quinolin-3-yl]pentanoate
PubChem CID161116973
Molecular FormulaC115H110Cl10F3N5O14S
Molecular Weight2229.76 g/mol
Exact Mass2223.46
IUPAC Name2-[6-chloro-4-(4-chlorophenyl)-2-ethylquinolin-3-yl]pentanoic acid;ethyl 2-[6-chloro-4-(4-chlorophenyl)-2-ethenylquinolin-3-yl]pentanoate;ethyl 2-[6-chloro-4-(4-chlorophenyl)-2-ethylquinolin-3-yl]pentanoate;ethyl 2-[6-chloro-4-(4-chlorophenyl)-2-oxo-1H-quinolin-3-yl]pentanoate;ethyl 2-[6-chloro-4-(4-chlorophenyl)-2-(trifluoromethylsulfonyloxy)quinolin-3-yl]pentanoate
SMILESC=Cc1nc2ccc(Cl)cc2c(-c2ccc(Cl)cc2)c1C(CCC)C(=O)OCC.CCCC(C(=O)O)c1c(CC)nc2ccc(Cl)cc2c1-c1ccc(Cl)cc1.CCCC(C(=O)OCC)c1c(-c2ccc(Cl)cc2)c2cc(Cl)ccc2[nH]c1=O.CCCC(C(=O)OCC)c1c(CC)nc2ccc(Cl)cc2c1-c1ccc(Cl)cc1.CCCC(C(=O)OCC)c1c(OS(=O)(=O)C(F)(F)F)nc2ccc(Cl)cc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C24H25Cl2NO2.C24H23Cl2NO2.C23H20Cl2F3NO5S.C22H21Cl2NO3.C22H21Cl2NO2/c2*1-4-7-18(24(28)29-6-3)23-20(5-2)27-21-13-12-17(26)14-19(21)22(23)15-8-10-16(25)11-9-15;1-3-5-16(22(30)33-4-2)20-19(13-6-8-14(24)9-7-13)17-12-15(25)10-11-18(17)29-21(20)34-35(31,32)23(26,27)28;1-3-5-16(22(27)28-4-2)20-19(13-6-8-14(23)9-7-13)17-12-15(24)10-11-18(17)25-21(20)26;1-3-5-16(22(26)27)21-18(4-2)25-19-11-10-15(24)12-17(19)20(21)13-6-8-14(23)9-7-13/h8-14,18H,4-7H2,1-3H3;5,8-14,18H,2,4,6-7H2,1,3H3;6-12,16H,3-5H2,1-2H3;6-12,16H,3-5H2,1-2H3,(H,25,26);6-12,16H,3-5H2,1-2H3,(H,26,27)
InChIKeyUKLFWEXCXBMGJU-UHFFFAOYSA-N
XLogP34.09
TPSA270.29 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds34
Heavy Atoms148
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002229.76
LogP ≤ 534.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 2-[6-chloro-4-(4-chlorophenyl)-2-ethylquinolin-3-yl]pentanoic acid;ethyl 2-[6-chloro-4-(4-chlorophenyl)-2-ethenylquinolin-3-yl]pentanoate;ethyl 2-[6-chloro-4-(4-chlorophenyl)-2-ethylquinolin-3-yl]pentanoate;ethyl 2-[6-chloro-4-(4-chlorophenyl)-2-oxo-1H-quinolin-3-yl]pentanoate;ethyl 2-[6-chloro-4-(4-chlorophenyl)-2-(trifluoromethylsulfonyloxy)quinolin-3-yl]pentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-4-(4-chlorophenyl)-2-ethylquinolin-3-yl]pentanoic acid;ethyl 2-[6-chloro-4-(4-chlorophenyl)-2-ethenylquinolin-3-yl]pentanoate;ethyl 2-[6-chloro-4-(4-chlorophenyl)-2-ethylquinolin-3-yl]pentanoate;ethyl 2-[6-chloro-4-(4-chlorophenyl)-2-oxo-1H-quinolin-3-yl]pentanoate;ethyl 2-[6-chloro-4-(4-chlorophenyl)-2-(trifluoromethylsulfonyloxy)quinolin-3-yl]pentanoate?
The IUPAC name of 2-[6-chloro-4-(4-chlorophenyl)-2-ethylquinolin-3-yl]pentanoic acid;ethyl 2-[6-chloro-4-(4-chlorophenyl)-2-ethenylquinolin-3-yl]pentanoate;ethyl 2-[6-chloro-4-(4-chlorophenyl)-2-ethylquinolin-3-yl]pentanoate;ethyl 2-[6-chloro-4-(4-chlorophenyl)-2-oxo-1H-quinolin-3-yl]pentanoate;ethyl 2-[6-chloro-4-(4-chlorophenyl)-2-(trifluoromethylsulfonyloxy)quinolin-3-yl]pentanoate (CID 161116973) is 2-[6-chloro-4-(4-chlorophenyl)-2-ethylquinolin-3-yl]pentanoic acid;ethyl 2-[6-chloro-4-(4-chlorophenyl)-2-ethenylquinolin-3-yl]pentanoate;ethyl 2-[6-chloro-4-(4-chlorophenyl)-2-ethylquinolin-3-yl]pentanoate;ethyl 2-[6-chloro-4-(4-chlorophenyl)-2-oxo-1H-quinolin-3-yl]pentanoate;ethyl 2-[6-chloro-4-(4-chlorophenyl)-2-(trifluoromethylsulfonyloxy)quinolin-3-yl]pentanoate.
What is the SMILES notation for 2-[6-chloro-4-(4-chlorophenyl)-2-ethylquinolin-3-yl]pentanoic acid;ethyl 2-[6-chloro-4-(4-chlorophenyl)-2-ethenylquinolin-3-yl]pentanoate;ethyl 2-[6-chloro-4-(4-chlorophenyl)-2-ethylquinolin-3-yl]pentanoate;ethyl 2-[6-chloro-4-(4-chlorophenyl)-2-oxo-1H-quinolin-3-yl]pentanoate;ethyl 2-[6-chloro-4-(4-chlorophenyl)-2-(trifluoromethylsulfonyloxy)quinolin-3-yl]pentanoate?
The canonical SMILES for 2-[6-chloro-4-(4-chlorophenyl)-2-ethylquinolin-3-yl]pentanoic acid;ethyl 2-[6-chloro-4-(4-chlorophenyl)-2-ethenylquinolin-3-yl]pentanoate;ethyl 2-[6-chloro-4-(4-chlorophenyl)-2-ethylquinolin-3-yl]pentanoate;ethyl 2-[6-chloro-4-(4-chlorophenyl)-2-oxo-1H-quinolin-3-yl]pentanoate;ethyl 2-[6-chloro-4-(4-chlorophenyl)-2-(trifluoromethylsulfonyloxy)quinolin-3-yl]pentanoate is C=Cc1nc2ccc(Cl)cc2c(-c2ccc(Cl)cc2)c1C(CCC)C(=O)OCC.CCCC(C(=O)O)c1c(CC)nc2ccc(Cl)cc2c1-c1ccc(Cl)cc1.CCCC(C(=O)OCC)c1c(-c2ccc(Cl)cc2)c2cc(Cl)ccc2[nH]c1=O.CCCC(C(=O)OCC)c1c(CC)nc2ccc(Cl)cc2c1-c1ccc(Cl)cc1.CCCC(C(=O)OCC)c1c(OS(=O)(=O)C(F)(F)F)nc2ccc(Cl)cc2c1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[6-chloro-4-(4-chlorophenyl)-2-ethylquinolin-3-yl]pentanoic acid;ethyl 2-[6-chloro-4-(4-chlorophenyl)-2-ethenylquinolin-3-yl]pentanoate;ethyl 2-[6-chloro-4-(4-chlorophenyl)-2-ethylquinolin-3-yl]pentanoate;ethyl 2-[6-chloro-4-(4-chlorophenyl)-2-oxo-1H-quinolin-3-yl]pentanoate;ethyl 2-[6-chloro-4-(4-chlorophenyl)-2-(trifluoromethylsulfonyloxy)quinolin-3-yl]pentanoate?
The InChIKey is UKLFWEXCXBMGJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2NO2.C24H23Cl2NO2.C23H20Cl2F3NO5S.C22H21Cl2NO3.C22H21Cl2NO2/c2*1-4-7-18(24(28)29-6-3)23-20(5-2)27-21-13-12-17(26)14-19(21)22(23)15-8-10-16(25)11-9-15;1-3-5-16(22(30)33-4-2)20-19(13-6-8-14(24)9-7-13)17-12-15(25)10-11-18(17)29-21(20)34-35(31,32)23(26,27)28;1-3-5-16(22(27)28-4-2)20-19(13-6-8-14(23)9-7-13)17-12-15(24)10-11-18(17)25-21(20)26;1-3-5-16(22(26)27)21-18(4-2)25-19-11-10-15(24)12-17(19)20(21)13-6-8-14(23)9-7-13/h8-14,18H,4-7H2,1-3H3;5,8-14,18H,2,4,6-7H2,1,3H3;6-12,16H,3-5H2,1-2H3;6-12,16H,3-5H2,1-2H3,(H,25,26);6-12,16H,3-5H2,1-2H3,(H,26,27).
What are the key properties of 2-[6-chloro-4-(4-chlorophenyl)-2-ethylquinolin-3-yl]pentanoic acid;ethyl 2-[6-chloro-4-(4-chlorophenyl)-2-ethenylquinolin-3-yl]pentanoate;ethyl 2-[6-chloro-4-(4-chlorophenyl)-2-ethylquinolin-3-yl]pentanoate;ethyl 2-[6-chloro-4-(4-chlorophenyl)-2-oxo-1H-quinolin-3-yl]pentanoate;ethyl 2-[6-chloro-4-(4-chlorophenyl)-2-(trifluoromethylsulfonyloxy)quinolin-3-yl]pentanoate?
2-[6-chloro-4-(4-chlorophenyl)-2-ethylquinolin-3-yl]pentanoic acid;ethyl 2-[6-chloro-4-(4-chlorophenyl)-2-ethenylquinolin-3-yl]pentanoate;ethyl 2-[6-chloro-4-(4-chlorophenyl)-2-ethylquinolin-3-yl]pentanoate;ethyl 2-[6-chloro-4-(4-chlorophenyl)-2-oxo-1H-quinolin-3-yl]pentanoate;ethyl 2-[6-chloro-4-(4-chlorophenyl)-2-(trifluoromethylsulfonyloxy)quinolin-3-yl]pentanoate has a molecular weight of 2229.76 g/mol, XLogP of 34.09, 34 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-4-(4-chlorophenyl)-2-ethylquinolin-3-yl]pentanoic acid;ethyl 2-[6-chloro-4-(4-chlorophenyl)-2-ethenylquinolin-3-yl]pentanoate;ethyl 2-[6-chloro-4-(4-chlorophenyl)-2-ethylquinolin-3-yl]pentanoate;ethyl 2-[6-chloro-4-(4-chlorophenyl)-2-oxo-1H-quinolin-3-yl]pentanoate;ethyl 2-[6-chloro-4-(4-chlorophenyl)-2-(trifluoromethylsulfonyloxy)quinolin-3-yl]pentanoate is sourced from PubChem (CID 161116973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).