4-chloro-6-methyl-8-[(E)-2-phenylethenyl]-N-(pyridin-2-ylmethyl)quinoline-2-carboxamide;4-chloro-6-methyl-8-[(E)-2-phenylethenyl]quinoline-2-carboxylic acid;ethyl 8-bromo-6-methyl-4-oxo-1H-quinoline-2-carboxylate;methane;methyl 4-chloro-6-methyl-8-[(E)-2-phenylethenyl]quinoline-2-carboxylate;6-methyl-4-oxo-8-[(E)-2-phenylethenyl]-1H-quinoline-2-carboxylic acid;hydrofluoride

C100H94BrCl3FN7O11 — CID 159762085

IUPAC4-chloro-6-methyl-8-[(E)-2-phenylethenyl]-N-(pyridin-2-ylmethyl)quinoline-2-carboxamide;4-chloro-6-methyl-8-[(E)-2-phenylethenyl]quinoline-2-carboxylic acid;ethyl 8-bromo-6-methyl-4-oxo-1H-quinoline-2-carboxylate;methane;methyl 4-chloro-6-methyl-8-[(E)-2-phenylethenyl]quinoline-2-carboxylate;6-methyl-4-oxo-8-[(E)-2-phenylethenyl]-1H-quinoline-2-carboxylic acid;hydrofluoride
SMILESC.C.C.C.CCOC(=O)c1cc(=O)c2cc(C)cc(Br)c2[nH]1.COC(=O)c1cc(Cl)c2cc(C)cc(/C=C/c3ccccc3)c2n1.Cc1cc(/C=C/c2ccccc2)c2[nH]c(C(=O)O)cc(=O)c2c1.Cc1cc(/C=C/c2ccccc2)c2nc(C(=O)NCc3ccccn3)cc(Cl)c2c1.Cc1cc(/C=C/c2ccccc2)c2nc(C(=O)O)cc(Cl)c2c1.F
InChIInChI=1S/C25H20ClN3O.C20H16ClNO2.C19H14ClNO2.C19H15NO3.C13H12BrNO3.4CH4.FH/c1-17-13-19(11-10-18-7-3-2-4-8-18)24-21(14-17)22(26)15-23(29-24)25(30)28-16-20-9-5-6-12-27-20;1-13-10-15(9-8-14-6-4-3-5-7-14)19-16(11-13)17(21)12-18(22-19)20(23)24-2;1-12-9-14(8-7-13-5-3-2-4-6-13)18-15(10-12)16(20)11-17(21-18)19(22)23;1-12-9-14(8-7-13-5-3-2-4-6-13)18-15(10-12)17(21)11-16(20-18)19(22)23;1-3-18-13(17)10-6-11(16)8-4-7(2)5-9(14)12(8)15-10;;;;;/h2-15H,16H2,1H3,(H,28,30);3-12H,1-2H3;2-11H,1H3,(H,22,23);2-11H,1H3,(H,20,21)(H,22,23);4-6H,3H2,1-2H3,(H,15,16);4*1H4;1H/b11-10+;9-8+;2*8-7+;;;;;;
InChIKeyNFAGNOWKMSLSIM-JGHIAMMCSA-N
MW1775.15 g/mol
LogP25.09
Rot. Bonds16

About 4-chloro-6-methyl-8-[(E)-2-phenylethenyl]-N-(pyridin-2-ylmethyl)quinoline-2-carboxamide;4-chloro-6-methyl-8-[(E)-2-phenylethenyl]quinoline-2-carboxylic acid;ethyl 8-bromo-6-methyl-4-oxo-1H-quinoline-2-carboxylate;methane;methyl 4-chloro-6-methyl-8-[(E)-2-phenylethenyl]quinoline-2-carboxylate;6-methyl-4-oxo-8-[(E)-2-phenylethenyl]-1H-quinoline-2-carboxylic acid;hydrofluoride

4-chloro-6-methyl-8-[(E)-2-phenylethenyl]-N-(pyridin-2-ylmethyl)quinoline-2-carboxamide;4-chloro-6-methyl-8-[(E)-2-phenylethenyl]quinoline-2-carboxylic acid;ethyl 8-bromo-6-methyl-4-oxo-1H-quinoline-2-carboxylate;methane;methyl 4-chloro-6-methyl-8-[(E)-2-phenylethenyl]quinoline-2-carboxylate;6-methyl-4-oxo-8-[(E)-2-phenylethenyl]-1H-quinoline-2-carboxylic acid;hydrofluoride (PubChem CID 159762085) has the molecular formula C100H94BrCl3FN7O11 and a molecular weight of 1775.15 g/mol. Its IUPAC name is 4-chloro-6-methyl-8-[(E)-2-phenylethenyl]-N-(pyridin-2-ylmethyl)quinoline-2-carboxamide;4-chloro-6-methyl-8-[(E)-2-phenylethenyl]quinoline-2-carboxylic acid;ethyl 8-bromo-6-methyl-4-oxo-1H-quinoline-2-carboxylate;methane;methyl 4-chloro-6-methyl-8-[(E)-2-phenylethenyl]quinoline-2-carboxylate;6-methyl-4-oxo-8-[(E)-2-phenylethenyl]-1H-quinoline-2-carboxylic acid;hydrofluoride.

Molecular Properties

Compound Name4-chloro-6-methyl-8-[(E)-2-phenylethenyl]-N-(pyridin-2-ylmethyl)quinoline-2-carboxamide;4-chloro-6-methyl-8-[(E)-2-phenylethenyl]quinoline-2-carboxylic acid;ethyl 8-bromo-6-methyl-4-oxo-1H-quinoline-2-carboxylate;methane;methyl 4-chloro-6-methyl-8-[(E)-2-phenylethenyl]quinoline-2-carboxylate;6-methyl-4-oxo-8-[(E)-2-phenylethenyl]-1H-quinoline-2-carboxylic acid;hydrofluoride
PubChem CID159762085
Molecular FormulaC100H94BrCl3FN7O11
Molecular Weight1775.15 g/mol
Exact Mass1771.52
IUPAC Name4-chloro-6-methyl-8-[(E)-2-phenylethenyl]-N-(pyridin-2-ylmethyl)quinoline-2-carboxamide;4-chloro-6-methyl-8-[(E)-2-phenylethenyl]quinoline-2-carboxylic acid;ethyl 8-bromo-6-methyl-4-oxo-1H-quinoline-2-carboxylate;methane;methyl 4-chloro-6-methyl-8-[(E)-2-phenylethenyl]quinoline-2-carboxylate;6-methyl-4-oxo-8-[(E)-2-phenylethenyl]-1H-quinoline-2-carboxylic acid;hydrofluoride
SMILESC.C.C.C.CCOC(=O)c1cc(=O)c2cc(C)cc(Br)c2[nH]1.COC(=O)c1cc(Cl)c2cc(C)cc(/C=C/c3ccccc3)c2n1.Cc1cc(/C=C/c2ccccc2)c2[nH]c(C(=O)O)cc(=O)c2c1.Cc1cc(/C=C/c2ccccc2)c2nc(C(=O)NCc3ccccn3)cc(Cl)c2c1.Cc1cc(/C=C/c2ccccc2)c2nc(C(=O)O)cc(Cl)c2c1.F
InChIInChI=1S/C25H20ClN3O.C20H16ClNO2.C19H14ClNO2.C19H15NO3.C13H12BrNO3.4CH4.FH/c1-17-13-19(11-10-18-7-3-2-4-8-18)24-21(14-17)22(26)15-23(29-24)25(30)28-16-20-9-5-6-12-27-20;1-13-10-15(9-8-14-6-4-3-5-7-14)19-16(11-13)17(21)12-18(22-19)20(23)24-2;1-12-9-14(8-7-13-5-3-2-4-6-13)18-15(10-12)16(20)11-17(21-18)19(22)23;1-12-9-14(8-7-13-5-3-2-4-6-13)18-15(10-12)17(21)11-16(20-18)19(22)23;1-3-18-13(17)10-6-11(16)8-4-7(2)5-9(14)12(8)15-10;;;;;/h2-15H,16H2,1H3,(H,28,30);3-12H,1-2H3;2-11H,1H3,(H,22,23);2-11H,1H3,(H,20,21)(H,22,23);4-6H,3H2,1-2H3,(H,15,16);4*1H4;1H/b11-10+;9-8+;2*8-7+;;;;;;
InChIKeyNFAGNOWKMSLSIM-JGHIAMMCSA-N
XLogP25.09
TPSA273.58 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms123
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001775.15
LogP ≤ 525.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 4-chloro-6-methyl-8-[(E)-2-phenylethenyl]-N-(pyridin-2-ylmethyl)quinoline-2-carboxamide;4-chloro-6-methyl-8-[(E)-2-phenylethenyl]quinoline-2-carboxylic acid;ethyl 8-bromo-6-methyl-4-oxo-1H-quinoline-2-carboxylate;methane;methyl 4-chloro-6-methyl-8-[(E)-2-phenylethenyl]quinoline-2-carboxylate;6-methyl-4-oxo-8-[(E)-2-phenylethenyl]-1H-quinoline-2-carboxylic acid;hydrofluoride with MolForge

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Related Compounds

4-chloro-6-(difluoromethoxy)-N-(pyridin-2-ylmethyl)-8-(trifluoromethyl)quinoline-2-carboxamide;4-chloro-6-(difluoromethoxy)-8-(trifluoromethyl)quinoline-2-carboxylic acid;ethyl 4-chloro-6-(difluoromethoxy)-8-(trifluoromethyl)quinoline-2-carboxylate;ethyl 4-chloro-6-hydroxy-8-(trifluoromethyl)quinoline-2-carboxylate;ethyl 6-methyl-4-oxo-8-(trifluoromethyl)-1H-quinoline-2-carboxylate
CID 157828964
6-acetyl-4-methyl-N-(pyridin-2-ylmethyl)-8-(trifluoromethyl)quinoline-2-carboxamide;6-acetyl-4-methyl-8-(trifluoromethyl)quinoline-2-carboxylic acid;ethyl 6-acetyl-4-methyl-8-(trifluoromethyl)quinoline-2-carboxylate;ethyl 4-methyl-6-prop-1-en-2-yl-8-(trifluoromethyl)quinoline-2-carboxylate
CID 159603872
4-chloro-6-cyclopropyl-N-(pyridin-2-ylmethyl)-8-(trifluoromethyl)quinoline-2-carboxamide;6-cyclopropyl-4-oxo-8-(trifluoromethyl)-1H-quinoline-2-carboxylic acid;ethyl 6-bromo-4-oxo-8-(trifluoromethyl)-1H-quinoline-2-carboxylate;ethyl 6-cyclopropyl-4-oxo-8-(trifluoromethyl)-1H-quinoline-2-carboxylate
CID 160026876
2-Amino-3-(4-bromophenyl)propanoic acid;2-(2-aminophenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-(2-aminophenyl)acetyl]isoquinolin-7-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;ethyl 2-amino-3-(4-bromophenyl)propanoate;ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 3-(4-bromophenyl)-2-formamidopropanoate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid;thionyl dichloride
CID 158408273
8-bromo-1,6-naphthyridine-2-carboxylic acid;8-(2-chlorophenyl)-N-(2-methoxyethyl)-1,6-naphthyridine-2-carboxamide;8-(3-chlorophenyl)-N-(2-methoxyethyl)-1,6-naphthyridine-2-carboxamide
CID 159306994
2-(4-bromophenyl)acetaldehyde;3-(4-bromophenyl)-4-chloroquinoline;2-(4-bromophenyl)ethanol;3-(4-bromophenyl)-N-(2-morpholin-4-ylethyl)quinolin-4-amine;3-(4-bromophenyl)-1H-quinolin-4-one;methyl 2-aminobenzoate;3-[4-(4-methylpiperazin-1-yl)phenyl]-N-(2-morpholin-4-ylethyl)quinolin-4-amine
CID 159780774
2-Amino-3-(4-bromophenyl)propanoic acid;tert-butyl 4-[3-[2-(2-aminophenyl)acetyl]isoquinolin-7-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;ethyl 2-amino-3-(4-bromophenyl)propanoate;ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 3-(4-bromophenyl)-2-formamidopropanoate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid;thionyl dichloride
CID 160814047

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-methyl-8-[(E)-2-phenylethenyl]-N-(pyridin-2-ylmethyl)quinoline-2-carboxamide;4-chloro-6-methyl-8-[(E)-2-phenylethenyl]quinoline-2-carboxylic acid;ethyl 8-bromo-6-methyl-4-oxo-1H-quinoline-2-carboxylate;methane;methyl 4-chloro-6-methyl-8-[(E)-2-phenylethenyl]quinoline-2-carboxylate;6-methyl-4-oxo-8-[(E)-2-phenylethenyl]-1H-quinoline-2-carboxylic acid;hydrofluoride?
The IUPAC name of 4-chloro-6-methyl-8-[(E)-2-phenylethenyl]-N-(pyridin-2-ylmethyl)quinoline-2-carboxamide;4-chloro-6-methyl-8-[(E)-2-phenylethenyl]quinoline-2-carboxylic acid;ethyl 8-bromo-6-methyl-4-oxo-1H-quinoline-2-carboxylate;methane;methyl 4-chloro-6-methyl-8-[(E)-2-phenylethenyl]quinoline-2-carboxylate;6-methyl-4-oxo-8-[(E)-2-phenylethenyl]-1H-quinoline-2-carboxylic acid;hydrofluoride (CID 159762085) is 4-chloro-6-methyl-8-[(E)-2-phenylethenyl]-N-(pyridin-2-ylmethyl)quinoline-2-carboxamide;4-chloro-6-methyl-8-[(E)-2-phenylethenyl]quinoline-2-carboxylic acid;ethyl 8-bromo-6-methyl-4-oxo-1H-quinoline-2-carboxylate;methane;methyl 4-chloro-6-methyl-8-[(E)-2-phenylethenyl]quinoline-2-carboxylate;6-methyl-4-oxo-8-[(E)-2-phenylethenyl]-1H-quinoline-2-carboxylic acid;hydrofluoride.
What is the SMILES notation for 4-chloro-6-methyl-8-[(E)-2-phenylethenyl]-N-(pyridin-2-ylmethyl)quinoline-2-carboxamide;4-chloro-6-methyl-8-[(E)-2-phenylethenyl]quinoline-2-carboxylic acid;ethyl 8-bromo-6-methyl-4-oxo-1H-quinoline-2-carboxylate;methane;methyl 4-chloro-6-methyl-8-[(E)-2-phenylethenyl]quinoline-2-carboxylate;6-methyl-4-oxo-8-[(E)-2-phenylethenyl]-1H-quinoline-2-carboxylic acid;hydrofluoride?
The canonical SMILES for 4-chloro-6-methyl-8-[(E)-2-phenylethenyl]-N-(pyridin-2-ylmethyl)quinoline-2-carboxamide;4-chloro-6-methyl-8-[(E)-2-phenylethenyl]quinoline-2-carboxylic acid;ethyl 8-bromo-6-methyl-4-oxo-1H-quinoline-2-carboxylate;methane;methyl 4-chloro-6-methyl-8-[(E)-2-phenylethenyl]quinoline-2-carboxylate;6-methyl-4-oxo-8-[(E)-2-phenylethenyl]-1H-quinoline-2-carboxylic acid;hydrofluoride is C.C.C.C.CCOC(=O)c1cc(=O)c2cc(C)cc(Br)c2[nH]1.COC(=O)c1cc(Cl)c2cc(C)cc(/C=C/c3ccccc3)c2n1.Cc1cc(/C=C/c2ccccc2)c2[nH]c(C(=O)O)cc(=O)c2c1.Cc1cc(/C=C/c2ccccc2)c2nc(C(=O)NCc3ccccn3)cc(Cl)c2c1.Cc1cc(/C=C/c2ccccc2)c2nc(C(=O)O)cc(Cl)c2c1.F.
What is the InChIKey of 4-chloro-6-methyl-8-[(E)-2-phenylethenyl]-N-(pyridin-2-ylmethyl)quinoline-2-carboxamide;4-chloro-6-methyl-8-[(E)-2-phenylethenyl]quinoline-2-carboxylic acid;ethyl 8-bromo-6-methyl-4-oxo-1H-quinoline-2-carboxylate;methane;methyl 4-chloro-6-methyl-8-[(E)-2-phenylethenyl]quinoline-2-carboxylate;6-methyl-4-oxo-8-[(E)-2-phenylethenyl]-1H-quinoline-2-carboxylic acid;hydrofluoride?
The InChIKey is NFAGNOWKMSLSIM-JGHIAMMCSA-N. The full InChI is InChI=1S/C25H20ClN3O.C20H16ClNO2.C19H14ClNO2.C19H15NO3.C13H12BrNO3.4CH4.FH/c1-17-13-19(11-10-18-7-3-2-4-8-18)24-21(14-17)22(26)15-23(29-24)25(30)28-16-20-9-5-6-12-27-20;1-13-10-15(9-8-14-6-4-3-5-7-14)19-16(11-13)17(21)12-18(22-19)20(23)24-2;1-12-9-14(8-7-13-5-3-2-4-6-13)18-15(10-12)16(20)11-17(21-18)19(22)23;1-12-9-14(8-7-13-5-3-2-4-6-13)18-15(10-12)17(21)11-16(20-18)19(22)23;1-3-18-13(17)10-6-11(16)8-4-7(2)5-9(14)12(8)15-10;;;;;/h2-15H,16H2,1H3,(H,28,30);3-12H,1-2H3;2-11H,1H3,(H,22,23);2-11H,1H3,(H,20,21)(H,22,23);4-6H,3H2,1-2H3,(H,15,16);4*1H4;1H/b11-10+;9-8+;2*8-7+;;;;;;.
What are the key properties of 4-chloro-6-methyl-8-[(E)-2-phenylethenyl]-N-(pyridin-2-ylmethyl)quinoline-2-carboxamide;4-chloro-6-methyl-8-[(E)-2-phenylethenyl]quinoline-2-carboxylic acid;ethyl 8-bromo-6-methyl-4-oxo-1H-quinoline-2-carboxylate;methane;methyl 4-chloro-6-methyl-8-[(E)-2-phenylethenyl]quinoline-2-carboxylate;6-methyl-4-oxo-8-[(E)-2-phenylethenyl]-1H-quinoline-2-carboxylic acid;hydrofluoride?
4-chloro-6-methyl-8-[(E)-2-phenylethenyl]-N-(pyridin-2-ylmethyl)quinoline-2-carboxamide;4-chloro-6-methyl-8-[(E)-2-phenylethenyl]quinoline-2-carboxylic acid;ethyl 8-bromo-6-methyl-4-oxo-1H-quinoline-2-carboxylate;methane;methyl 4-chloro-6-methyl-8-[(E)-2-phenylethenyl]quinoline-2-carboxylate;6-methyl-4-oxo-8-[(E)-2-phenylethenyl]-1H-quinoline-2-carboxylic acid;hydrofluoride has a molecular weight of 1775.15 g/mol, XLogP of 25.09, 16 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-methyl-8-[(E)-2-phenylethenyl]-N-(pyridin-2-ylmethyl)quinoline-2-carboxamide;4-chloro-6-methyl-8-[(E)-2-phenylethenyl]quinoline-2-carboxylic acid;ethyl 8-bromo-6-methyl-4-oxo-1H-quinoline-2-carboxylate;methane;methyl 4-chloro-6-methyl-8-[(E)-2-phenylethenyl]quinoline-2-carboxylate;6-methyl-4-oxo-8-[(E)-2-phenylethenyl]-1H-quinoline-2-carboxylic acid;hydrofluoride is sourced from PubChem (CID 159762085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).