3-bromo-4-chloro-2-fluoroaniline;3-bromo-2-fluoroaniline;diethyl 2-[(3-bromo-4-chloro-2-fluoroanilino)methylidene]propanedioate;diethyl 2-ethylidenepropanedioate;ethyl 7-bromo-6-chloro-4-[(3R,5S)-3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-8-fluoroquinoline-3-carboxylate;ethyl 7-bromo-6-chloro-8-fluoro-4-oxo-1H-quinoline-3-carboxylate;ethyl 7-bromo-4,6-dichloro-8-fluoroquinoline-3-carboxylate;ethyl 6-chloro-4-[(3R,5S)-3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxylate

C112H114Br6Cl7F8N11O22 — CID 158581885

About 3-bromo-4-chloro-2-fluoroaniline;3-bromo-2-fluoroaniline;diethyl 2-[(3-bromo-4-chloro-2-fluoroanilino)methylidene]propanedioate;diethyl 2-ethylidenepropanedioate;ethyl 7-bromo-6-chloro-4-[(3R,5S)-3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-8-fluoroquinoline-3-carboxylate;ethyl 7-bromo-6-chloro-8-fluoro-4-oxo-1H-quinoline-3-carboxylate;ethyl 7-bromo-4,6-dichloro-8-fluoroquinoline-3-carboxylate;ethyl 6-chloro-4-[(3R,5S)-3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxylate

3-bromo-4-chloro-2-fluoroaniline;3-bromo-2-fluoroaniline;diethyl 2-[(3-bromo-4-chloro-2-fluoroanilino)methylidene]propanedioate;diethyl 2-ethylidenepropanedioate;ethyl 7-bromo-6-chloro-4-[(3R,5S)-3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-8-fluoroquinoline-3-carboxylate;ethyl 7-bromo-6-chloro-8-fluoro-4-oxo-1H-quinoline-3-carboxylate;ethyl 7-bromo-4,6-dichloro-8-fluoroquinoline-3-carboxylate;ethyl 6-chloro-4-[(3R,5S)-3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxylate (PubChem CID 158581885) has the molecular formula C112H114Br6Cl7F8N11O22 and a molecular weight of 2845.78 g/mol. Its IUPAC name is 3-bromo-4-chloro-2-fluoroaniline;3-bromo-2-fluoroaniline;diethyl 2-[(3-bromo-4-chloro-2-fluoroanilino)methylidene]propanedioate;diethyl 2-ethylidenepropanedioate;ethyl 7-bromo-6-chloro-4-[(3R,5S)-3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-8-fluoroquinoline-3-carboxylate;ethyl 7-bromo-6-chloro-8-fluoro-4-oxo-1H-quinoline-3-carboxylate;ethyl 7-bromo-4,6-dichloro-8-fluoroquinoline-3-carboxylate;ethyl 6-chloro-4-[(3R,5S)-3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxylate.

Molecular Properties

• Compound Name: 3-bromo-4-chloro-2-fluoroaniline;3-bromo-2-fluoroaniline;diethyl 2-[(3-bromo-4-chloro-2-fluoroanilino)methylidene]propanedioate;diethyl 2-ethylidenepropanedioate;ethyl 7-bromo-6-chloro-4-[(3R,5S)-3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-8-fluoroquinoline-3-carboxylate;ethyl 7-bromo-6-chloro-8-fluoro-4-oxo-1H-quinoline-3-carboxylate;ethyl 7-bromo-4,6-dichloro-8-fluoroquinoline-3-carboxylate;ethyl 6-chloro-4-[(3R,5S)-3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxylate
• PubChem CID: 158581885
• Molecular Formula: C112H114Br6Cl7F8N11O22
• Molecular Weight: 2845.78 g/mol
• Exact Mass: 2835.09
• IUPAC Name: 3-bromo-4-chloro-2-fluoroaniline;3-bromo-2-fluoroaniline;diethyl 2-[(3-bromo-4-chloro-2-fluoroanilino)methylidene]propanedioate;diethyl 2-ethylidenepropanedioate;ethyl 7-bromo-6-chloro-4-[(3R,5S)-3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-8-fluoroquinoline-3-carboxylate;ethyl 7-bromo-6-chloro-8-fluoro-4-oxo-1H-quinoline-3-carboxylate;ethyl 7-bromo-4,6-dichloro-8-fluoroquinoline-3-carboxylate;ethyl 6-chloro-4-[(3R,5S)-3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxylate
• SMILES: CC=C(C(=O)OCC)C(=O)OCC.CCOC(=O)C(=CNc1ccc(Cl)c(Br)c1F)C(=O)OCC.CCOC(=O)c1c[nH]c2c(F)c(Br)c(Cl)cc2c1=O.CCOC(=O)c1cnc2c(F)c(-c3c(F)cccc3OC)c(Cl)cc2c1N1C[C@@H](C)N(C(=O)OC(C)(C)C)[C@@H](C)C1.CCOC(=O)c1cnc2c(F)c(Br)c(Cl)cc2c1Cl.CCOC(=O)c1cnc2c(F)c(Br)c(Cl)cc2c1N1C[C@@H](C)N(C(=O)OC(C)(C)C)[C@@H](C)C1.Nc1ccc(Cl)c(Br)c1F.Nc1cccc(Br)c1F
• InChI: InChI=1S/C30H34ClF2N3O5.C23H28BrClFN3O4.C14H14BrClFNO4.C12H7BrCl2FNO2.C12H8BrClFNO3.C9H14O4.C6H4BrClFN.C6H5BrFN/c1-8-40-28(37)19-13-34-26-18(12-20(31)23(25(26)33)24-21(32)10-9-11-22(24)39-7)27(19)35-14-16(2)36(17(3)15-35)29(38)41-30(4,5)6;1-7-32-21(30)15-9-27-19-14(8-16(25)17(24)18(19)26)20(15)28-10-12(2)29(13(3)11-28)22(31)33-23(4,5)6;1-3-21-13(19)8(14(20)22-4-2)7-18-10-6-5-9(16)11(15)12(10)17;1-2-19-12(18)6-4-17-11-5(9(6)15)3-7(14)8(13)10(11)16;1-2-19-12(18)6-4-16-10-5(11(6)17)3-7(14)8(13)9(10)15;1-4-7(8(10)12-5-2)9(11)13-6-3;7-5-3(8)1-2-4(10)6(5)9;7-4-2-1-3-5(9)6(4)8/h9-13,16-17H,8,14-15H2,1-7H3;8-9,12-13H,7,10-11H2,1-6H3;5-7,18H,3-4H2,1-2H3;3-4H,2H2,1H3;3-4H,2H2,1H3,(H,16,17);4H,5-6H2,1-3H3;1-2H,10H2;1-3H,9H2/t16-,17+;12-,13+
• InChIKey: HTISATTZRXYRNZ-ZKDBTCRVSA-N
• XLogP: 30.25
• TPSA: 420.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 30
• Rotatable Bonds: 22
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2845.78
LogP ≤ 5	30.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-chloro-2-fluoroaniline;3-bromo-2-fluoroaniline;diethyl 2-[(3-bromo-4-chloro-2-fluoroanilino)methylidene]propanedioate;diethyl 2-ethylidenepropanedioate;ethyl 7-bromo-6-chloro-4-[(3R,5S)-3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-8-fluoroquinoline-3-carboxylate;ethyl 7-bromo-6-chloro-8-fluoro-4-oxo-1H-quinoline-3-carboxylate;ethyl 7-bromo-4,6-dichloro-8-fluoroquinoline-3-carboxylate;ethyl 6-chloro-4-[(3R,5S)-3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxylate?

The IUPAC name of 3-bromo-4-chloro-2-fluoroaniline;3-bromo-2-fluoroaniline;diethyl 2-[(3-bromo-4-chloro-2-fluoroanilino)methylidene]propanedioate;diethyl 2-ethylidenepropanedioate;ethyl 7-bromo-6-chloro-4-[(3R,5S)-3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-8-fluoroquinoline-3-carboxylate;ethyl 7-bromo-6-chloro-8-fluoro-4-oxo-1H-quinoline-3-carboxylate;ethyl 7-bromo-4,6-dichloro-8-fluoroquinoline-3-carboxylate;ethyl 6-chloro-4-[(3R,5S)-3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxylate (CID 158581885) is 3-bromo-4-chloro-2-fluoroaniline;3-bromo-2-fluoroaniline;diethyl 2-[(3-bromo-4-chloro-2-fluoroanilino)methylidene]propanedioate;diethyl 2-ethylidenepropanedioate;ethyl 7-bromo-6-chloro-4-[(3R,5S)-3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-8-fluoroquinoline-3-carboxylate;ethyl 7-bromo-6-chloro-8-fluoro-4-oxo-1H-quinoline-3-carboxylate;ethyl 7-bromo-4,6-dichloro-8-fluoroquinoline-3-carboxylate;ethyl 6-chloro-4-[(3R,5S)-3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxylate.

What is the SMILES notation for 3-bromo-4-chloro-2-fluoroaniline;3-bromo-2-fluoroaniline;diethyl 2-[(3-bromo-4-chloro-2-fluoroanilino)methylidene]propanedioate;diethyl 2-ethylidenepropanedioate;ethyl 7-bromo-6-chloro-4-[(3R,5S)-3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-8-fluoroquinoline-3-carboxylate;ethyl 7-bromo-6-chloro-8-fluoro-4-oxo-1H-quinoline-3-carboxylate;ethyl 7-bromo-4,6-dichloro-8-fluoroquinoline-3-carboxylate;ethyl 6-chloro-4-[(3R,5S)-3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxylate?

The canonical SMILES for 3-bromo-4-chloro-2-fluoroaniline;3-bromo-2-fluoroaniline;diethyl 2-[(3-bromo-4-chloro-2-fluoroanilino)methylidene]propanedioate;diethyl 2-ethylidenepropanedioate;ethyl 7-bromo-6-chloro-4-[(3R,5S)-3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-8-fluoroquinoline-3-carboxylate;ethyl 7-bromo-6-chloro-8-fluoro-4-oxo-1H-quinoline-3-carboxylate;ethyl 7-bromo-4,6-dichloro-8-fluoroquinoline-3-carboxylate;ethyl 6-chloro-4-[(3R,5S)-3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxylate is CC=C(C(=O)OCC)C(=O)OCC.CCOC(=O)C(=CNc1ccc(Cl)c(Br)c1F)C(=O)OCC.CCOC(=O)c1c[nH]c2c(F)c(Br)c(Cl)cc2c1=O.CCOC(=O)c1cnc2c(F)c(-c3c(F)cccc3OC)c(Cl)cc2c1N1C[C@@H](C)N(C(=O)OC(C)(C)C)[C@@H](C)C1.CCOC(=O)c1cnc2c(F)c(Br)c(Cl)cc2c1Cl.CCOC(=O)c1cnc2c(F)c(Br)c(Cl)cc2c1N1C[C@@H](C)N(C(=O)OC(C)(C)C)[C@@H](C)C1.Nc1ccc(Cl)c(Br)c1F.Nc1cccc(Br)c1F.

What is the InChIKey of 3-bromo-4-chloro-2-fluoroaniline;3-bromo-2-fluoroaniline;diethyl 2-[(3-bromo-4-chloro-2-fluoroanilino)methylidene]propanedioate;diethyl 2-ethylidenepropanedioate;ethyl 7-bromo-6-chloro-4-[(3R,5S)-3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-8-fluoroquinoline-3-carboxylate;ethyl 7-bromo-6-chloro-8-fluoro-4-oxo-1H-quinoline-3-carboxylate;ethyl 7-bromo-4,6-dichloro-8-fluoroquinoline-3-carboxylate;ethyl 6-chloro-4-[(3R,5S)-3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxylate?

The InChIKey is HTISATTZRXYRNZ-ZKDBTCRVSA-N. The full InChI is InChI=1S/C30H34ClF2N3O5.C23H28BrClFN3O4.C14H14BrClFNO4.C12H7BrCl2FNO2.C12H8BrClFNO3.C9H14O4.C6H4BrClFN.C6H5BrFN/c1-8-40-28(37)19-13-34-26-18(12-20(31)23(25(26)33)24-21(32)10-9-11-22(24)39-7)27(19)35-14-16(2)36(17(3)15-35)29(38)41-30(4,5)6;1-7-32-21(30)15-9-27-19-14(8-16(25)17(24)18(19)26)20(15)28-10-12(2)29(13(3)11-28)22(31)33-23(4,5)6;1-3-21-13(19)8(14(20)22-4-2)7-18-10-6-5-9(16)11(15)12(10)17;1-2-19-12(18)6-4-17-11-5(9(6)15)3-7(14)8(13)10(11)16;1-2-19-12(18)6-4-16-10-5(11(6)17)3-7(14)8(13)9(10)15;1-4-7(8(10)12-5-2)9(11)13-6-3;7-5-3(8)1-2-4(10)6(5)9;7-4-2-1-3-5(9)6(4)8/h9-13,16-17H,8,14-15H2,1-7H3;8-9,12-13H,7,10-11H2,1-6H3;5-7,18H,3-4H2,1-2H3;3-4H,2H2,1H3;3-4H,2H2,1H3,(H,16,17);4H,5-6H2,1-3H3;1-2H,10H2;1-3H,9H2/t16-,17+;12-,13+;;;;;;.

What are the key properties of 3-bromo-4-chloro-2-fluoroaniline;3-bromo-2-fluoroaniline;diethyl 2-[(3-bromo-4-chloro-2-fluoroanilino)methylidene]propanedioate;diethyl 2-ethylidenepropanedioate;ethyl 7-bromo-6-chloro-4-[(3R,5S)-3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-8-fluoroquinoline-3-carboxylate;ethyl 7-bromo-6-chloro-8-fluoro-4-oxo-1H-quinoline-3-carboxylate;ethyl 7-bromo-4,6-dichloro-8-fluoroquinoline-3-carboxylate;ethyl 6-chloro-4-[(3R,5S)-3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxylate?

3-bromo-4-chloro-2-fluoroaniline;3-bromo-2-fluoroaniline;diethyl 2-[(3-bromo-4-chloro-2-fluoroanilino)methylidene]propanedioate;diethyl 2-ethylidenepropanedioate;ethyl 7-bromo-6-chloro-4-[(3R,5S)-3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-8-fluoroquinoline-3-carboxylate;ethyl 7-bromo-6-chloro-8-fluoro-4-oxo-1H-quinoline-3-carboxylate;ethyl 7-bromo-4,6-dichloro-8-fluoroquinoline-3-carboxylate;ethyl 6-chloro-4-[(3R,5S)-3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxylate has a molecular weight of 2845.78 g/mol, XLogP of 30.25, 22 rotatable bonds, 4 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-4-chloro-2-fluoroaniline;3-bromo-2-fluoroaniline;diethyl 2-[(3-bromo-4-chloro-2-fluoroanilino)methylidene]propanedioate;diethyl 2-ethylidenepropanedioate;ethyl 7-bromo-6-chloro-4-[(3R,5S)-3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-8-fluoroquinoline-3-carboxylate;ethyl 7-bromo-6-chloro-8-fluoro-4-oxo-1H-quinoline-3-carboxylate;ethyl 7-bromo-4,6-dichloro-8-fluoroquinoline-3-carboxylate;ethyl 6-chloro-4-[(3R,5S)-3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxylate is sourced from PubChem (CID 158581885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).