C152H144BrCl14N12NaO40P2 — CID 158349135
sodium;(5-amino-2-methoxyphenyl) benzoate;7-benzoyloxy-4-chloro-6-methoxyquinoline-3-carboxylic acid;1-bromo-3-chloropropane;(3-carbamoyl-4-chloro-6-methoxyquinolin-7-yl) benzoate;4-chloro-7-(3-chloropropoxy)-6-methoxyquinoline-3-carbonitrile;(4-chloro-3-cyano-6-methoxyquinolin-7-yl) benzoate;4-chloro-7-hydroxy-6-methoxyquinoline-3-carbonitrile;diethyl 2-[(3-benzoyloxy-4-methoxyanilino)methylidene]propanedioate;diethyl 2-(ethoxymethylidene)propanedioate;ethanol;ethyl 7-benzoyloxy-4-chloro-6-methoxyquinoline-3-carboxylate;methane;bis(phosphoryl trichloride);hydroxide (PubChem CID 158349135) has the molecular formula C152H144BrCl14N12NaO40P2 and a molecular weight of 3440.05 g/mol. Its IUPAC name is sodium;(5-amino-2-methoxyphenyl) benzoate;7-benzoyloxy-4-chloro-6-methoxyquinoline-3-carboxylic acid;1-bromo-3-chloropropane;(3-carbamoyl-4-chloro-6-methoxyquinolin-7-yl) benzoate;4-chloro-7-(3-chloropropoxy)-6-methoxyquinoline-3-carbonitrile;(4-chloro-3-cyano-6-methoxyquinolin-7-yl) benzoate;4-chloro-7-hydroxy-6-methoxyquinoline-3-carbonitrile;diethyl 2-[(3-benzoyloxy-4-methoxyanilino)methylidene]propanedioate;diethyl 2-(ethoxymethylidene)propanedioate;ethanol;ethyl 7-benzoyloxy-4-chloro-6-methoxyquinoline-3-carboxylate;methane;bis(phosphoryl trichloride);hydroxide.
| Compound Name | sodium;(5-amino-2-methoxyphenyl) benzoate;7-benzoyloxy-4-chloro-6-methoxyquinoline-3-carboxylic acid;1-bromo-3-chloropropane;(3-carbamoyl-4-chloro-6-methoxyquinolin-7-yl) benzoate;4-chloro-7-(3-chloropropoxy)-6-methoxyquinoline-3-carbonitrile;(4-chloro-3-cyano-6-methoxyquinolin-7-yl) benzoate;4-chloro-7-hydroxy-6-methoxyquinoline-3-carbonitrile;diethyl 2-[(3-benzoyloxy-4-methoxyanilino)methylidene]propanedioate;diethyl 2-(ethoxymethylidene)propanedioate;ethanol;ethyl 7-benzoyloxy-4-chloro-6-methoxyquinoline-3-carboxylate;methane;bis(phosphoryl trichloride);hydroxide |
|---|---|
| PubChem CID | 158349135 |
| Molecular Formula | C152H144BrCl14N12NaO40P2 |
| Molecular Weight | 3440.05 g/mol |
| Exact Mass | 3430.38 |
| IUPAC Name | sodium;(5-amino-2-methoxyphenyl) benzoate;7-benzoyloxy-4-chloro-6-methoxyquinoline-3-carboxylic acid;1-bromo-3-chloropropane;(3-carbamoyl-4-chloro-6-methoxyquinolin-7-yl) benzoate;4-chloro-7-(3-chloropropoxy)-6-methoxyquinoline-3-carbonitrile;(4-chloro-3-cyano-6-methoxyquinolin-7-yl) benzoate;4-chloro-7-hydroxy-6-methoxyquinoline-3-carbonitrile;diethyl 2-[(3-benzoyloxy-4-methoxyanilino)methylidene]propanedioate;diethyl 2-(ethoxymethylidene)propanedioate;ethanol;ethyl 7-benzoyloxy-4-chloro-6-methoxyquinoline-3-carboxylate;methane;bis(phosphoryl trichloride);hydroxide |
| SMILES | C.C.CCO.CCOC(=O)C(=CNc1ccc(OC)c(OC(=O)c2ccccc2)c1)C(=O)OCC.CCOC(=O)c1cnc2cc(OC(=O)c3ccccc3)c(OC)cc2c1Cl.CCOC=C(C(=O)OCC)C(=O)OCC.COc1cc2c(Cl)c(C#N)cnc2cc1O.COc1cc2c(Cl)c(C#N)cnc2cc1OC(=O)c1ccccc1.COc1cc2c(Cl)c(C#N)cnc2cc1OCCCCl.COc1cc2c(Cl)c(C(=O)O)cnc2cc1OC(=O)c1ccccc1.COc1cc2c(Cl)c(C(N)=O)cnc2cc1OC(=O)c1ccccc1.COc1ccc(N)cc1OC(=O)c1ccccc1.ClCCCBr.O=P(Cl)(Cl)Cl.O=P(Cl)(Cl)Cl.[Na+].[OH-] |
| InChI | InChI=1S/C22H23NO7.C20H16ClNO5.C18H13ClN2O4.C18H11ClN2O3.C18H12ClNO5.C14H12Cl2N2O2.C14H13NO3.C11H7ClN2O2.C10H16O5.C3H6BrCl.C2H6O.2CH4.2Cl3OP.Na.H2O/c1-4-28-21(25)17(22(26)29-5-2)14-23-16-11-12-18(27-3)19(13-16)30-20(24)15-9-7-6-8-10-15;1-3-26-20(24)14-11-22-15-10-17(16(25-2)9-13(15)18(14)21)27-19(23)12-7-5-4-6-8-12;1-24-14-7-11-13(21-9-12(16(11)19)17(20)22)8-15(14)25-18(23)10-5-3-2-4-6-10;1-23-15-7-13-14(21-10-12(9-20)17(13)19)8-16(15)24-18(22)11-5-3-2-4-6-11;1-24-14-7-11-13(20-9-12(16(11)19)17(21)22)8-15(14)25-18(23)10-5-3-2-4-6-10;1-19-12-5-10-11(6-13(12)20-4-2-3-15)18-8-9(7-17)14(10)16;1-17-12-8-7-11(15)9-13(12)18-14(16)10-5-3-2-4-6-10;1-16-10-2-7-8(3-9(10)15)14-5-6(4-13)11(7)12;1-4-13-7-8(9(11)14-5-2)10(12)15-6-3;4-2-1-3-5;1-2-3;;;2*1-5(2,3)4;;/h6-14,23H,4-5H2,1-3H3;4-11H,3H2,1-2H3;2-9H,1H3,(H2,20,22);2-8,10H,1H3;2-9H,1H3,(H,21,22);5-6,8H,2-4H2,1H3;2-9H,15H2,1H3;2-3,5,15H,1H3;7H,4-6H2,1-3H3;1-3H2;3H,2H2,1H3;2*1H4;;;;1H2/q;;;;;;;;;;;;;;;+1;/p-1 |
| InChIKey | GSCHTWWQSFWRTO-UHFFFAOYSA-M |
| XLogP | 34.16 |
| TPSA | 753.35 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 50 |
| Rotatable Bonds | 42 |
| Heavy Atoms | 222 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3440.05 |
| LogP ≤ 5 | 34.16 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 50 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'} |
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