4-bromo-6-methoxyquinoline-3-carboxylic acid;4-chloro-6-methoxyquinoline-3-carboxamide;diethyl 2-(ethoxymethylidene)propanedioate;diethyl 2-[(4-methoxyanilino)methylidene]propanedioate;ethyl 4-bromo-6-methoxyquinoline-3-carboxylate;ethyl 6-methoxy-4-oxo-1H-quinoline-3-carboxylate;4-methoxyaniline

C80H86Br2ClN7O23 — CID 158871326

About 4-bromo-6-methoxyquinoline-3-carboxylic acid;4-chloro-6-methoxyquinoline-3-carboxamide;diethyl 2-(ethoxymethylidene)propanedioate;diethyl 2-[(4-methoxyanilino)methylidene]propanedioate;ethyl 4-bromo-6-methoxyquinoline-3-carboxylate;ethyl 6-methoxy-4-oxo-1H-quinoline-3-carboxylate;4-methoxyaniline

4-bromo-6-methoxyquinoline-3-carboxylic acid;4-chloro-6-methoxyquinoline-3-carboxamide;diethyl 2-(ethoxymethylidene)propanedioate;diethyl 2-[(4-methoxyanilino)methylidene]propanedioate;ethyl 4-bromo-6-methoxyquinoline-3-carboxylate;ethyl 6-methoxy-4-oxo-1H-quinoline-3-carboxylate;4-methoxyaniline (PubChem CID 158871326) has the molecular formula C80H86Br2ClN7O23 and a molecular weight of 1708.85 g/mol. Its IUPAC name is 4-bromo-6-methoxyquinoline-3-carboxylic acid;4-chloro-6-methoxyquinoline-3-carboxamide;diethyl 2-(ethoxymethylidene)propanedioate;diethyl 2-[(4-methoxyanilino)methylidene]propanedioate;ethyl 4-bromo-6-methoxyquinoline-3-carboxylate;ethyl 6-methoxy-4-oxo-1H-quinoline-3-carboxylate;4-methoxyaniline.

Molecular Properties

• Compound Name: 4-bromo-6-methoxyquinoline-3-carboxylic acid;4-chloro-6-methoxyquinoline-3-carboxamide;diethyl 2-(ethoxymethylidene)propanedioate;diethyl 2-[(4-methoxyanilino)methylidene]propanedioate;ethyl 4-bromo-6-methoxyquinoline-3-carboxylate;ethyl 6-methoxy-4-oxo-1H-quinoline-3-carboxylate;4-methoxyaniline
• PubChem CID: 158871326
• Molecular Formula: C80H86Br2ClN7O23
• Molecular Weight: 1708.85 g/mol
• Exact Mass: 1705.38
• IUPAC Name: 4-bromo-6-methoxyquinoline-3-carboxylic acid;4-chloro-6-methoxyquinoline-3-carboxamide;diethyl 2-(ethoxymethylidene)propanedioate;diethyl 2-[(4-methoxyanilino)methylidene]propanedioate;ethyl 4-bromo-6-methoxyquinoline-3-carboxylate;ethyl 6-methoxy-4-oxo-1H-quinoline-3-carboxylate;4-methoxyaniline
• SMILES: CCOC(=O)C(=CNc1ccc(OC)cc1)C(=O)OCC.CCOC(=O)c1c[nH]c2ccc(OC)cc2c1=O.CCOC(=O)c1cnc2ccc(OC)cc2c1Br.CCOC=C(C(=O)OCC)C(=O)OCC.COc1ccc(N)cc1.COc1ccc2ncc(C(=O)O)c(Br)c2c1.COc1ccc2ncc(C(N)=O)c(Cl)c2c1
• InChI: InChI=1S/C15H19NO5.C13H12BrNO3.C13H13NO4.C11H8BrNO3.C11H9ClN2O2.C10H16O5.C7H9NO/c1-4-20-14(17)13(15(18)21-5-2)10-16-11-6-8-12(19-3)9-7-11;1-3-18-13(16)10-7-15-11-5-4-8(17-2)6-9(11)12(10)14;1-3-18-13(16)10-7-14-11-5-4-8(17-2)6-9(11)12(10)15;1-16-6-2-3-9-7(4-6)10(12)8(5-13-9)11(14)15;1-16-6-2-3-9-7(4-6)10(12)8(5-14-9)11(13)15;1-4-13-7-8(9(11)14-5-2)10(12)15-6-3;1-9-7-4-2-6(8)3-5-7/h6-10,16H,4-5H2,1-3H3;4-7H,3H2,1-2H3;4-7H,3H2,1-2H3,(H,14,15);2-5H,1H3,(H,14,15);2-5H,1H3,(H2,13,15);7H,4-6H2,1-3H3;2-5H,8H2,1H3
• InChIKey: JBWODUCYVQRMDS-UHFFFAOYSA-N
• XLogP: 14.02
• TPSA: 412.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 27
• Rotatable Bonds: 24
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1708.85
LogP ≤ 5	14.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-methoxyquinoline-3-carboxylic acid;4-chloro-6-methoxyquinoline-3-carboxamide;diethyl 2-(ethoxymethylidene)propanedioate;diethyl 2-[(4-methoxyanilino)methylidene]propanedioate;ethyl 4-bromo-6-methoxyquinoline-3-carboxylate;ethyl 6-methoxy-4-oxo-1H-quinoline-3-carboxylate;4-methoxyaniline?

The IUPAC name of 4-bromo-6-methoxyquinoline-3-carboxylic acid;4-chloro-6-methoxyquinoline-3-carboxamide;diethyl 2-(ethoxymethylidene)propanedioate;diethyl 2-[(4-methoxyanilino)methylidene]propanedioate;ethyl 4-bromo-6-methoxyquinoline-3-carboxylate;ethyl 6-methoxy-4-oxo-1H-quinoline-3-carboxylate;4-methoxyaniline (CID 158871326) is 4-bromo-6-methoxyquinoline-3-carboxylic acid;4-chloro-6-methoxyquinoline-3-carboxamide;diethyl 2-(ethoxymethylidene)propanedioate;diethyl 2-[(4-methoxyanilino)methylidene]propanedioate;ethyl 4-bromo-6-methoxyquinoline-3-carboxylate;ethyl 6-methoxy-4-oxo-1H-quinoline-3-carboxylate;4-methoxyaniline.

What is the SMILES notation for 4-bromo-6-methoxyquinoline-3-carboxylic acid;4-chloro-6-methoxyquinoline-3-carboxamide;diethyl 2-(ethoxymethylidene)propanedioate;diethyl 2-[(4-methoxyanilino)methylidene]propanedioate;ethyl 4-bromo-6-methoxyquinoline-3-carboxylate;ethyl 6-methoxy-4-oxo-1H-quinoline-3-carboxylate;4-methoxyaniline?

The canonical SMILES for 4-bromo-6-methoxyquinoline-3-carboxylic acid;4-chloro-6-methoxyquinoline-3-carboxamide;diethyl 2-(ethoxymethylidene)propanedioate;diethyl 2-[(4-methoxyanilino)methylidene]propanedioate;ethyl 4-bromo-6-methoxyquinoline-3-carboxylate;ethyl 6-methoxy-4-oxo-1H-quinoline-3-carboxylate;4-methoxyaniline is CCOC(=O)C(=CNc1ccc(OC)cc1)C(=O)OCC.CCOC(=O)c1c[nH]c2ccc(OC)cc2c1=O.CCOC(=O)c1cnc2ccc(OC)cc2c1Br.CCOC=C(C(=O)OCC)C(=O)OCC.COc1ccc(N)cc1.COc1ccc2ncc(C(=O)O)c(Br)c2c1.COc1ccc2ncc(C(N)=O)c(Cl)c2c1.

What is the InChIKey of 4-bromo-6-methoxyquinoline-3-carboxylic acid;4-chloro-6-methoxyquinoline-3-carboxamide;diethyl 2-(ethoxymethylidene)propanedioate;diethyl 2-[(4-methoxyanilino)methylidene]propanedioate;ethyl 4-bromo-6-methoxyquinoline-3-carboxylate;ethyl 6-methoxy-4-oxo-1H-quinoline-3-carboxylate;4-methoxyaniline?

The InChIKey is JBWODUCYVQRMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5.C13H12BrNO3.C13H13NO4.C11H8BrNO3.C11H9ClN2O2.C10H16O5.C7H9NO/c1-4-20-14(17)13(15(18)21-5-2)10-16-11-6-8-12(19-3)9-7-11;1-3-18-13(16)10-7-15-11-5-4-8(17-2)6-9(11)12(10)14;1-3-18-13(16)10-7-14-11-5-4-8(17-2)6-9(11)12(10)15;1-16-6-2-3-9-7(4-6)10(12)8(5-13-9)11(14)15;1-16-6-2-3-9-7(4-6)10(12)8(5-14-9)11(13)15;1-4-13-7-8(9(11)14-5-2)10(12)15-6-3;1-9-7-4-2-6(8)3-5-7/h6-10,16H,4-5H2,1-3H3;4-7H,3H2,1-2H3;4-7H,3H2,1-2H3,(H,14,15);2-5H,1H3,(H,14,15);2-5H,1H3,(H2,13,15);7H,4-6H2,1-3H3;2-5H,8H2,1H3.

What are the key properties of 4-bromo-6-methoxyquinoline-3-carboxylic acid;4-chloro-6-methoxyquinoline-3-carboxamide;diethyl 2-(ethoxymethylidene)propanedioate;diethyl 2-[(4-methoxyanilino)methylidene]propanedioate;ethyl 4-bromo-6-methoxyquinoline-3-carboxylate;ethyl 6-methoxy-4-oxo-1H-quinoline-3-carboxylate;4-methoxyaniline?

4-bromo-6-methoxyquinoline-3-carboxylic acid;4-chloro-6-methoxyquinoline-3-carboxamide;diethyl 2-(ethoxymethylidene)propanedioate;diethyl 2-[(4-methoxyanilino)methylidene]propanedioate;ethyl 4-bromo-6-methoxyquinoline-3-carboxylate;ethyl 6-methoxy-4-oxo-1H-quinoline-3-carboxylate;4-methoxyaniline has a molecular weight of 1708.85 g/mol, XLogP of 14.02, 24 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-6-methoxyquinoline-3-carboxylic acid;4-chloro-6-methoxyquinoline-3-carboxamide;diethyl 2-(ethoxymethylidene)propanedioate;diethyl 2-[(4-methoxyanilino)methylidene]propanedioate;ethyl 4-bromo-6-methoxyquinoline-3-carboxylate;ethyl 6-methoxy-4-oxo-1H-quinoline-3-carboxylate;4-methoxyaniline is sourced from PubChem (CID 158871326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).