5-(benzylamino)-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid;6-(1,1-difluoroethoxy)-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid;5-ethyl-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid;methane;bis(8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-phenylmethoxyquinoline-4-carboxylic acid)

C126H104F2N6O18 — CID 159846622

About 5-(benzylamino)-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid;6-(1,1-difluoroethoxy)-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid;5-ethyl-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid;methane;bis(8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-phenylmethoxyquinoline-4-carboxylic acid)

5-(benzylamino)-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid;6-(1,1-difluoroethoxy)-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid;5-ethyl-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid;methane;bis(8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-phenylmethoxyquinoline-4-carboxylic acid) (PubChem CID 159846622) has the molecular formula C126H104F2N6O18 and a molecular weight of 2028.24 g/mol. Its IUPAC name is 5-(benzylamino)-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid;6-(1,1-difluoroethoxy)-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid;5-ethyl-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid;methane;bis(8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-phenylmethoxyquinoline-4-carboxylic acid).

Molecular Properties

• Compound Name: 5-(benzylamino)-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid;6-(1,1-difluoroethoxy)-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid;5-ethyl-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid;methane;bis(8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-phenylmethoxyquinoline-4-carboxylic acid)
• PubChem CID: 159846622
• Molecular Formula: C126H104F2N6O18
• Molecular Weight: 2028.24 g/mol
• Exact Mass: 2026.74
• IUPAC Name: 5-(benzylamino)-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid;6-(1,1-difluoroethoxy)-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid;5-ethyl-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid;methane;bis(8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-phenylmethoxyquinoline-4-carboxylic acid)
• SMILES: C.CCc1ccc(C)c2nc(-c3oc4ccccc4c3C)cc(C(=O)O)c12.Cc1c(-c2cc(C(=O)O)c3c(NCc4ccccc4)ccc(C)c3n2)oc2ccccc12.Cc1c(-c2cc(C(=O)O)c3c(OCc4ccccc4)ccc(C)c3n2)oc2ccccc12.Cc1c(-c2cc(C(=O)O)c3c(OCc4ccccc4)ccc(C)c3n2)oc2ccccc12.Cc1c(-c2cc(C(=O)O)c3cc(OC(C)(F)F)cc(C)c3n2)oc2ccccc12
• InChI: InChI=1S/C27H22N2O3.2C27H21NO4.C22H17F2NO4.C22H19NO3.CH4/c1-16-12-13-21(28-15-18-8-4-3-5-9-18)24-20(27(30)31)14-22(29-25(16)24)26-17(2)19-10-6-7-11-23(19)32-26;2*1-16-12-13-23(31-15-18-8-4-3-5-9-18)24-20(27(29)30)14-21(28-25(16)24)26-17(2)19-10-6-7-11-22(19)32-26;1-11-8-13(29-22(3,23)24)9-15-16(21(26)27)10-17(25-19(11)15)20-12(2)14-6-4-5-7-18(14)28-20;1-4-14-10-9-12(2)20-19(14)16(22(24)25)11-17(23-20)21-13(3)15-7-5-6-8-18(15)26-21;/h3-14,28H,15H2,1-2H3,(H,30,31);2*3-14H,15H2,1-2H3,(H,29,30);4-10H,1-3H3,(H,26,27);5-11H,4H2,1-3H3,(H,24,25);1H4
• InChIKey: NPJVGYYOVYBFSA-UHFFFAOYSA-N
• XLogP: 31.78
• TPSA: 356.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 22
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2028.24
LogP ≤ 5	31.78
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 5-(benzylamino)-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid;6-(1,1-difluoroethoxy)-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid;5-ethyl-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid;methane;bis(8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-phenylmethoxyquinoline-4-carboxylic acid)?

The IUPAC name of 5-(benzylamino)-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid;6-(1,1-difluoroethoxy)-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid;5-ethyl-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid;methane;bis(8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-phenylmethoxyquinoline-4-carboxylic acid) (CID 159846622) is 5-(benzylamino)-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid;6-(1,1-difluoroethoxy)-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid;5-ethyl-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid;methane;bis(8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-phenylmethoxyquinoline-4-carboxylic acid).

What is the SMILES notation for 5-(benzylamino)-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid;6-(1,1-difluoroethoxy)-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid;5-ethyl-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid;methane;bis(8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-phenylmethoxyquinoline-4-carboxylic acid)?

The canonical SMILES for 5-(benzylamino)-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid;6-(1,1-difluoroethoxy)-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid;5-ethyl-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid;methane;bis(8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-phenylmethoxyquinoline-4-carboxylic acid) is C.CCc1ccc(C)c2nc(-c3oc4ccccc4c3C)cc(C(=O)O)c12.Cc1c(-c2cc(C(=O)O)c3c(NCc4ccccc4)ccc(C)c3n2)oc2ccccc12.Cc1c(-c2cc(C(=O)O)c3c(OCc4ccccc4)ccc(C)c3n2)oc2ccccc12.Cc1c(-c2cc(C(=O)O)c3c(OCc4ccccc4)ccc(C)c3n2)oc2ccccc12.Cc1c(-c2cc(C(=O)O)c3cc(OC(C)(F)F)cc(C)c3n2)oc2ccccc12.

What is the InChIKey of 5-(benzylamino)-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid;6-(1,1-difluoroethoxy)-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid;5-ethyl-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid;methane;bis(8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-phenylmethoxyquinoline-4-carboxylic acid)?

The InChIKey is NPJVGYYOVYBFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O3.2C27H21NO4.C22H17F2NO4.C22H19NO3.CH4/c1-16-12-13-21(28-15-18-8-4-3-5-9-18)24-20(27(30)31)14-22(29-25(16)24)26-17(2)19-10-6-7-11-23(19)32-26;2*1-16-12-13-23(31-15-18-8-4-3-5-9-18)24-20(27(29)30)14-21(28-25(16)24)26-17(2)19-10-6-7-11-22(19)32-26;1-11-8-13(29-22(3,23)24)9-15-16(21(26)27)10-17(25-19(11)15)20-12(2)14-6-4-5-7-18(14)28-20;1-4-14-10-9-12(2)20-19(14)16(22(24)25)11-17(23-20)21-13(3)15-7-5-6-8-18(15)26-21;/h3-14,28H,15H2,1-2H3,(H,30,31);2*3-14H,15H2,1-2H3,(H,29,30);4-10H,1-3H3,(H,26,27);5-11H,4H2,1-3H3,(H,24,25);1H4.

What are the key properties of 5-(benzylamino)-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid;6-(1,1-difluoroethoxy)-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid;5-ethyl-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid;methane;bis(8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-phenylmethoxyquinoline-4-carboxylic acid)?

5-(benzylamino)-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid;6-(1,1-difluoroethoxy)-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid;5-ethyl-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid;methane;bis(8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-phenylmethoxyquinoline-4-carboxylic acid) has a molecular weight of 2028.24 g/mol, XLogP of 31.78, 22 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(benzylamino)-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid;6-(1,1-difluoroethoxy)-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid;5-ethyl-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid;methane;bis(8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-phenylmethoxyquinoline-4-carboxylic acid) is sourced from PubChem (CID 159846622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).