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

C81H90Br2Cl3N7O23 — CID 158054226

IUPAC4-bromo-6-methoxyquinoline-3-carboxylic acid;4-chloro-6-methoxyquinoline-3-carboxamide;dichloromethane;diethyl 2-[(4-methoxyanilino)methylidene]propanedioate;diethyl 2-(methoxymethylidene)propanedioate;ethyl 4-bromo-6-methoxyquinoline-3-carboxylate;ethyl 6-methoxy-4-oxo-1H-quinoline-3-carboxylate;methane;4-methoxyaniline
SMILESC.CCOC(=O)C(=CNc1ccc(OC)cc1)C(=O)OCC.CCOC(=O)C(=COC)C(=O)OCC.CCOC(=O)c1c[nH]c2ccc(OC)cc2c1=O.CCOC(=O)c1cnc2ccc(OC)cc2c1Br.COc1ccc(N)cc1.COc1ccc2ncc(C(=O)O)c(Br)c2c1.COc1ccc2ncc(C(N)=O)c(Cl)c2c1.ClCCl
InChIInChI=1S/C15H19NO5.C13H12BrNO3.C13H13NO4.C11H8BrNO3.C11H9ClN2O2.C9H14O5.C7H9NO.CH2Cl2.CH4/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;1-4-13-8(10)7(6-12-3)9(11)14-5-2;1-9-7-4-2-6(8)3-5-7;2-1-3;/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);6H,4-5H2,1-3H3;2-5H,8H2,1H3;1H2;1H4
InChIKeyFJVRYRJJXBUMQI-UHFFFAOYSA-N
MW1795.80 g/mol
LogP15.69
Rot. Bonds23

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

4-bromo-6-methoxyquinoline-3-carboxylic acid;4-chloro-6-methoxyquinoline-3-carboxamide;dichloromethane;diethyl 2-[(4-methoxyanilino)methylidene]propanedioate;diethyl 2-(methoxymethylidene)propanedioate;ethyl 4-bromo-6-methoxyquinoline-3-carboxylate;ethyl 6-methoxy-4-oxo-1H-quinoline-3-carboxylate;methane;4-methoxyaniline (PubChem CID 158054226) has the molecular formula C81H90Br2Cl3N7O23 and a molecular weight of 1795.80 g/mol. Its IUPAC name is 4-bromo-6-methoxyquinoline-3-carboxylic acid;4-chloro-6-methoxyquinoline-3-carboxamide;dichloromethane;diethyl 2-[(4-methoxyanilino)methylidene]propanedioate;diethyl 2-(methoxymethylidene)propanedioate;ethyl 4-bromo-6-methoxyquinoline-3-carboxylate;ethyl 6-methoxy-4-oxo-1H-quinoline-3-carboxylate;methane;4-methoxyaniline.

Molecular Properties

Compound Name4-bromo-6-methoxyquinoline-3-carboxylic acid;4-chloro-6-methoxyquinoline-3-carboxamide;dichloromethane;diethyl 2-[(4-methoxyanilino)methylidene]propanedioate;diethyl 2-(methoxymethylidene)propanedioate;ethyl 4-bromo-6-methoxyquinoline-3-carboxylate;ethyl 6-methoxy-4-oxo-1H-quinoline-3-carboxylate;methane;4-methoxyaniline
PubChem CID158054226
Molecular FormulaC81H90Br2Cl3N7O23
Molecular Weight1795.80 g/mol
Exact Mass1791.35
IUPAC Name4-bromo-6-methoxyquinoline-3-carboxylic acid;4-chloro-6-methoxyquinoline-3-carboxamide;dichloromethane;diethyl 2-[(4-methoxyanilino)methylidene]propanedioate;diethyl 2-(methoxymethylidene)propanedioate;ethyl 4-bromo-6-methoxyquinoline-3-carboxylate;ethyl 6-methoxy-4-oxo-1H-quinoline-3-carboxylate;methane;4-methoxyaniline
SMILESC.CCOC(=O)C(=CNc1ccc(OC)cc1)C(=O)OCC.CCOC(=O)C(=COC)C(=O)OCC.CCOC(=O)c1c[nH]c2ccc(OC)cc2c1=O.CCOC(=O)c1cnc2ccc(OC)cc2c1Br.COc1ccc(N)cc1.COc1ccc2ncc(C(=O)O)c(Br)c2c1.COc1ccc2ncc(C(N)=O)c(Cl)c2c1.ClCCl
InChIInChI=1S/C15H19NO5.C13H12BrNO3.C13H13NO4.C11H8BrNO3.C11H9ClN2O2.C9H14O5.C7H9NO.CH2Cl2.CH4/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;1-4-13-8(10)7(6-12-3)9(11)14-5-2;1-9-7-4-2-6(8)3-5-7;2-1-3;/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);6H,4-5H2,1-3H3;2-5H,8H2,1H3;1H2;1H4
InChIKeyFJVRYRJJXBUMQI-UHFFFAOYSA-N
XLogP15.69
TPSA412.38 Ų
H-Bond Donors5
H-Bond Acceptors27
Rotatable Bonds23
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001795.80
LogP ≤ 515.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1027

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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-methoxyquinoline-3-carboxylic acid;4-chloro-6-methoxyquinoline-3-carboxamide;dichloromethane;diethyl 2-[(4-methoxyanilino)methylidene]propanedioate;diethyl 2-(methoxymethylidene)propanedioate;ethyl 4-bromo-6-methoxyquinoline-3-carboxylate;ethyl 6-methoxy-4-oxo-1H-quinoline-3-carboxylate;methane;4-methoxyaniline?
The IUPAC name of 4-bromo-6-methoxyquinoline-3-carboxylic acid;4-chloro-6-methoxyquinoline-3-carboxamide;dichloromethane;diethyl 2-[(4-methoxyanilino)methylidene]propanedioate;diethyl 2-(methoxymethylidene)propanedioate;ethyl 4-bromo-6-methoxyquinoline-3-carboxylate;ethyl 6-methoxy-4-oxo-1H-quinoline-3-carboxylate;methane;4-methoxyaniline (CID 158054226) is 4-bromo-6-methoxyquinoline-3-carboxylic acid;4-chloro-6-methoxyquinoline-3-carboxamide;dichloromethane;diethyl 2-[(4-methoxyanilino)methylidene]propanedioate;diethyl 2-(methoxymethylidene)propanedioate;ethyl 4-bromo-6-methoxyquinoline-3-carboxylate;ethyl 6-methoxy-4-oxo-1H-quinoline-3-carboxylate;methane;4-methoxyaniline.
What is the SMILES notation for 4-bromo-6-methoxyquinoline-3-carboxylic acid;4-chloro-6-methoxyquinoline-3-carboxamide;dichloromethane;diethyl 2-[(4-methoxyanilino)methylidene]propanedioate;diethyl 2-(methoxymethylidene)propanedioate;ethyl 4-bromo-6-methoxyquinoline-3-carboxylate;ethyl 6-methoxy-4-oxo-1H-quinoline-3-carboxylate;methane;4-methoxyaniline?
The canonical SMILES for 4-bromo-6-methoxyquinoline-3-carboxylic acid;4-chloro-6-methoxyquinoline-3-carboxamide;dichloromethane;diethyl 2-[(4-methoxyanilino)methylidene]propanedioate;diethyl 2-(methoxymethylidene)propanedioate;ethyl 4-bromo-6-methoxyquinoline-3-carboxylate;ethyl 6-methoxy-4-oxo-1H-quinoline-3-carboxylate;methane;4-methoxyaniline is C.CCOC(=O)C(=CNc1ccc(OC)cc1)C(=O)OCC.CCOC(=O)C(=COC)C(=O)OCC.CCOC(=O)c1c[nH]c2ccc(OC)cc2c1=O.CCOC(=O)c1cnc2ccc(OC)cc2c1Br.COc1ccc(N)cc1.COc1ccc2ncc(C(=O)O)c(Br)c2c1.COc1ccc2ncc(C(N)=O)c(Cl)c2c1.ClCCl.
What is the InChIKey of 4-bromo-6-methoxyquinoline-3-carboxylic acid;4-chloro-6-methoxyquinoline-3-carboxamide;dichloromethane;diethyl 2-[(4-methoxyanilino)methylidene]propanedioate;diethyl 2-(methoxymethylidene)propanedioate;ethyl 4-bromo-6-methoxyquinoline-3-carboxylate;ethyl 6-methoxy-4-oxo-1H-quinoline-3-carboxylate;methane;4-methoxyaniline?
The InChIKey is FJVRYRJJXBUMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5.C13H12BrNO3.C13H13NO4.C11H8BrNO3.C11H9ClN2O2.C9H14O5.C7H9NO.CH2Cl2.CH4/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;1-4-13-8(10)7(6-12-3)9(11)14-5-2;1-9-7-4-2-6(8)3-5-7;2-1-3;/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);6H,4-5H2,1-3H3;2-5H,8H2,1H3;1H2;1H4.
What are the key properties of 4-bromo-6-methoxyquinoline-3-carboxylic acid;4-chloro-6-methoxyquinoline-3-carboxamide;dichloromethane;diethyl 2-[(4-methoxyanilino)methylidene]propanedioate;diethyl 2-(methoxymethylidene)propanedioate;ethyl 4-bromo-6-methoxyquinoline-3-carboxylate;ethyl 6-methoxy-4-oxo-1H-quinoline-3-carboxylate;methane;4-methoxyaniline?
4-bromo-6-methoxyquinoline-3-carboxylic acid;4-chloro-6-methoxyquinoline-3-carboxamide;dichloromethane;diethyl 2-[(4-methoxyanilino)methylidene]propanedioate;diethyl 2-(methoxymethylidene)propanedioate;ethyl 4-bromo-6-methoxyquinoline-3-carboxylate;ethyl 6-methoxy-4-oxo-1H-quinoline-3-carboxylate;methane;4-methoxyaniline has a molecular weight of 1795.80 g/mol, XLogP of 15.69, 23 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;dichloromethane;diethyl 2-[(4-methoxyanilino)methylidene]propanedioate;diethyl 2-(methoxymethylidene)propanedioate;ethyl 4-bromo-6-methoxyquinoline-3-carboxylate;ethyl 6-methoxy-4-oxo-1H-quinoline-3-carboxylate;methane;4-methoxyaniline is sourced from PubChem (CID 158054226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).