diethyl 2-(ethoxymethylidene)propanedioate;diethyl 2-[(4-methoxyanilino)methylidene]propanedioate;ethyl 4-chloro-6-methoxyquinoline-3-carboxylate;ethyl 6-methoxyquinoline-3-carboxylate;6-hydroxyquinoline-3-carboxylic acid;4-methoxyaniline;molecular hydrogen;phosphoryl trichloride;hydrobromide

C68H79BrCl4N5O21P — CID 161216524

IUPACdiethyl 2-(ethoxymethylidene)propanedioate;diethyl 2-[(4-methoxyanilino)methylidene]propanedioate;ethyl 4-chloro-6-methoxyquinoline-3-carboxylate;ethyl 6-methoxyquinoline-3-carboxylate;6-hydroxyquinoline-3-carboxylic acid;4-methoxyaniline;molecular hydrogen;phosphoryl trichloride;hydrobromide
SMILESBr.CCOC(=O)C(=CNc1ccc(OC)cc1)C(=O)OCC.CCOC(=O)c1cnc2ccc(OC)cc2c1.CCOC(=O)c1cnc2ccc(OC)cc2c1Cl.CCOC=C(C(=O)OCC)C(=O)OCC.COc1ccc(N)cc1.O=C(O)c1cnc2ccc(O)cc2c1.O=P(Cl)(Cl)Cl.[H][H]
InChIInChI=1S/C15H19NO5.C13H12ClNO3.C13H13NO3.C10H7NO3.C10H16O5.C7H9NO.BrH.Cl3OP.H2/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;1-3-17-13(15)10-6-9-7-11(16-2)4-5-12(9)14-8-10;12-8-1-2-9-6(4-8)3-7(5-11-9)10(13)14;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;;1-5(2,3)4;/h6-10,16H,4-5H2,1-3H3;4-7H,3H2,1-2H3;4-8H,3H2,1-2H3;1-5,12H,(H,13,14);7H,4-6H2,1-3H3;2-5H,8H2,1H3;1H;;1H
InChIKeyKJDFATHEBXVUQZ-UHFFFAOYSA-N
MW1555.08 g/mol
LogP15.19
Rot. Bonds21

About diethyl 2-(ethoxymethylidene)propanedioate;diethyl 2-[(4-methoxyanilino)methylidene]propanedioate;ethyl 4-chloro-6-methoxyquinoline-3-carboxylate;ethyl 6-methoxyquinoline-3-carboxylate;6-hydroxyquinoline-3-carboxylic acid;4-methoxyaniline;molecular hydrogen;phosphoryl trichloride;hydrobromide

diethyl 2-(ethoxymethylidene)propanedioate;diethyl 2-[(4-methoxyanilino)methylidene]propanedioate;ethyl 4-chloro-6-methoxyquinoline-3-carboxylate;ethyl 6-methoxyquinoline-3-carboxylate;6-hydroxyquinoline-3-carboxylic acid;4-methoxyaniline;molecular hydrogen;phosphoryl trichloride;hydrobromide (PubChem CID 161216524) has the molecular formula C68H79BrCl4N5O21P and a molecular weight of 1555.08 g/mol. Its IUPAC name is diethyl 2-(ethoxymethylidene)propanedioate;diethyl 2-[(4-methoxyanilino)methylidene]propanedioate;ethyl 4-chloro-6-methoxyquinoline-3-carboxylate;ethyl 6-methoxyquinoline-3-carboxylate;6-hydroxyquinoline-3-carboxylic acid;4-methoxyaniline;molecular hydrogen;phosphoryl trichloride;hydrobromide.

Molecular Properties

Compound Namediethyl 2-(ethoxymethylidene)propanedioate;diethyl 2-[(4-methoxyanilino)methylidene]propanedioate;ethyl 4-chloro-6-methoxyquinoline-3-carboxylate;ethyl 6-methoxyquinoline-3-carboxylate;6-hydroxyquinoline-3-carboxylic acid;4-methoxyaniline;molecular hydrogen;phosphoryl trichloride;hydrobromide
PubChem CID161216524
Molecular FormulaC68H79BrCl4N5O21P
Molecular Weight1555.08 g/mol
Exact Mass1551.29
IUPAC Namediethyl 2-(ethoxymethylidene)propanedioate;diethyl 2-[(4-methoxyanilino)methylidene]propanedioate;ethyl 4-chloro-6-methoxyquinoline-3-carboxylate;ethyl 6-methoxyquinoline-3-carboxylate;6-hydroxyquinoline-3-carboxylic acid;4-methoxyaniline;molecular hydrogen;phosphoryl trichloride;hydrobromide
SMILESBr.CCOC(=O)C(=CNc1ccc(OC)cc1)C(=O)OCC.CCOC(=O)c1cnc2ccc(OC)cc2c1.CCOC(=O)c1cnc2ccc(OC)cc2c1Cl.CCOC=C(C(=O)OCC)C(=O)OCC.COc1ccc(N)cc1.O=C(O)c1cnc2ccc(O)cc2c1.O=P(Cl)(Cl)Cl.[H][H]
InChIInChI=1S/C15H19NO5.C13H12ClNO3.C13H13NO3.C10H7NO3.C10H16O5.C7H9NO.BrH.Cl3OP.H2/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;1-3-17-13(15)10-6-9-7-11(16-2)4-5-12(9)14-8-10;12-8-1-2-9-6(4-8)3-7(5-11-9)10(13)14;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;;1-5(2,3)4;/h6-10,16H,4-5H2,1-3H3;4-7H,3H2,1-2H3;4-8H,3H2,1-2H3;1-5,12H,(H,13,14);7H,4-6H2,1-3H3;2-5H,8H2,1H3;1H;;1H
InChIKeyKJDFATHEBXVUQZ-UHFFFAOYSA-N
XLogP15.19
TPSA355.27 Ų
H-Bond Donors4
H-Bond Acceptors25
Rotatable Bonds21
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001555.08
LogP ≤ 515.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1025

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'}

Analyze diethyl 2-(ethoxymethylidene)propanedioate;diethyl 2-[(4-methoxyanilino)methylidene]propanedioate;ethyl 4-chloro-6-methoxyquinoline-3-carboxylate;ethyl 6-methoxyquinoline-3-carboxylate;6-hydroxyquinoline-3-carboxylic acid;4-methoxyaniline;molecular hydrogen;phosphoryl trichloride;hydrobromide with MolForge

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Related Compounds

Ethyl 4-chloro-6-(trifluoromethoxy)quinoline-3-carboxylate;ethyl 4-(2-cyanoanilino)-6-(trifluoromethoxy)quinoline-3-carboxylate
CID 175213143
2-[[3-Ethoxycarbonyl-6-(trifluoromethoxy)quinolin-4-yl]amino]pyridine-3-carboxylic acid;ethyl 4-chloro-6-(trifluoromethoxy)quinoline-3-carboxylate
CID 176293693
ethyl 4-chloro-6-iodoquinoline-3-carboxylate;ethyl 6-iodo-4-[(4-methoxyphenyl)methyl-methylamino]quinoline-3-carboxylate;1-(4-methoxyphenyl)-N-methylmethanamine
CID 91476498
Ethyl 4-amino-6-methoxyquinoline-3-carboxylate;ethyl 4-chloro-6-methoxyquinoline-3-carboxylate
CID 157131713
8-Azaspiro[4.5]decane;[4-[4-(8-azaspiro[4.5]decan-8-yl)-6-methoxyquinoline-3-carbonyl]piperazin-1-yl]-cyclopropylmethanone;[4-(4-chloro-6-methoxyquinoline-3-carbonyl)piperazin-1-yl]-cyclopropylmethanone;4-chloro-6-methoxyquinoline-3-carboxylic acid;cyclopropyl(piperazin-1-yl)methanone;ethyl 4-chloro-6-methoxyquinoline-3-carboxylate;hydrochloride
CID 157224057
4-Amino-6-ethoxyquinoline-3-carboxylic acid;tris(carbon dioxide);5-(2,2-dimethylpropoxy)-2-methylquinolin-4-amine;methane;5-methoxy-2-methylquinolin-4-amine;6-propoxyquinolin-4-amine
CID 157442982
2,4-dichloroquinoline;2,4-dimethoxyquinoline;2,4-dimethoxyquinoline-3-carboxylic acid;ethyl 2,4-dimethoxyquinoline-3-carboxylate;4-hydroxy-1H-quinolin-2-one
CID 157823672
2,3-bis(4-methoxyphenyl)quinoline-6-carboxylic acid;ethyl 4-aminobenzoate;ethyl 2,3-bis(4-methoxyphenyl)-4-oxo-1H-quinoline-6-carboxylate;ethyl 2,3-bis(4-methoxyphenyl)quinoline-6-carboxylate;ethyl 4-chloro-2,3-bis(4-methoxyphenyl)quinoline-6-carboxylate;methyl 2,3-bis(4-methoxyphenyl)-3-oxopropanoate;phosphoryl trichloride
CID 157992438
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
ethyl 4-chloro-7-methylquinoline-3-carboxylate;ethyl 4-chloro-6-phenylmethoxyquinoline-3-carboxylate;ethyl 5-methoxy-4-oxo-1H-quinoline-3-carboxylate;ethyl 8-phenylmethoxyquinoline-3-carboxylate
CID 158166346
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
CID 158349135
(5-amino-2,4-ditert-butylphenyl) methyl carbonate;4-chloro-N-(2,4-ditert-butyl-5-hydroxyphenyl)quinoline-3-carboxamide;4-chloroquinoline-3-carbonyl chloride;[2,4-ditert-butyl-5-[(4-chloroquinoline-3-carbonyl)amino]phenyl] methyl carbonate;4-oxo-1H-quinoline-3-carboxylic acid
CID 158437214

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(ethoxymethylidene)propanedioate;diethyl 2-[(4-methoxyanilino)methylidene]propanedioate;ethyl 4-chloro-6-methoxyquinoline-3-carboxylate;ethyl 6-methoxyquinoline-3-carboxylate;6-hydroxyquinoline-3-carboxylic acid;4-methoxyaniline;molecular hydrogen;phosphoryl trichloride;hydrobromide?
The IUPAC name of diethyl 2-(ethoxymethylidene)propanedioate;diethyl 2-[(4-methoxyanilino)methylidene]propanedioate;ethyl 4-chloro-6-methoxyquinoline-3-carboxylate;ethyl 6-methoxyquinoline-3-carboxylate;6-hydroxyquinoline-3-carboxylic acid;4-methoxyaniline;molecular hydrogen;phosphoryl trichloride;hydrobromide (CID 161216524) is diethyl 2-(ethoxymethylidene)propanedioate;diethyl 2-[(4-methoxyanilino)methylidene]propanedioate;ethyl 4-chloro-6-methoxyquinoline-3-carboxylate;ethyl 6-methoxyquinoline-3-carboxylate;6-hydroxyquinoline-3-carboxylic acid;4-methoxyaniline;molecular hydrogen;phosphoryl trichloride;hydrobromide.
What is the SMILES notation for diethyl 2-(ethoxymethylidene)propanedioate;diethyl 2-[(4-methoxyanilino)methylidene]propanedioate;ethyl 4-chloro-6-methoxyquinoline-3-carboxylate;ethyl 6-methoxyquinoline-3-carboxylate;6-hydroxyquinoline-3-carboxylic acid;4-methoxyaniline;molecular hydrogen;phosphoryl trichloride;hydrobromide?
The canonical SMILES for diethyl 2-(ethoxymethylidene)propanedioate;diethyl 2-[(4-methoxyanilino)methylidene]propanedioate;ethyl 4-chloro-6-methoxyquinoline-3-carboxylate;ethyl 6-methoxyquinoline-3-carboxylate;6-hydroxyquinoline-3-carboxylic acid;4-methoxyaniline;molecular hydrogen;phosphoryl trichloride;hydrobromide is Br.CCOC(=O)C(=CNc1ccc(OC)cc1)C(=O)OCC.CCOC(=O)c1cnc2ccc(OC)cc2c1.CCOC(=O)c1cnc2ccc(OC)cc2c1Cl.CCOC=C(C(=O)OCC)C(=O)OCC.COc1ccc(N)cc1.O=C(O)c1cnc2ccc(O)cc2c1.O=P(Cl)(Cl)Cl.[H][H].
What is the InChIKey of diethyl 2-(ethoxymethylidene)propanedioate;diethyl 2-[(4-methoxyanilino)methylidene]propanedioate;ethyl 4-chloro-6-methoxyquinoline-3-carboxylate;ethyl 6-methoxyquinoline-3-carboxylate;6-hydroxyquinoline-3-carboxylic acid;4-methoxyaniline;molecular hydrogen;phosphoryl trichloride;hydrobromide?
The InChIKey is KJDFATHEBXVUQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5.C13H12ClNO3.C13H13NO3.C10H7NO3.C10H16O5.C7H9NO.BrH.Cl3OP.H2/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;1-3-17-13(15)10-6-9-7-11(16-2)4-5-12(9)14-8-10;12-8-1-2-9-6(4-8)3-7(5-11-9)10(13)14;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;;1-5(2,3)4;/h6-10,16H,4-5H2,1-3H3;4-7H,3H2,1-2H3;4-8H,3H2,1-2H3;1-5,12H,(H,13,14);7H,4-6H2,1-3H3;2-5H,8H2,1H3;1H;;1H.
What are the key properties of diethyl 2-(ethoxymethylidene)propanedioate;diethyl 2-[(4-methoxyanilino)methylidene]propanedioate;ethyl 4-chloro-6-methoxyquinoline-3-carboxylate;ethyl 6-methoxyquinoline-3-carboxylate;6-hydroxyquinoline-3-carboxylic acid;4-methoxyaniline;molecular hydrogen;phosphoryl trichloride;hydrobromide?
diethyl 2-(ethoxymethylidene)propanedioate;diethyl 2-[(4-methoxyanilino)methylidene]propanedioate;ethyl 4-chloro-6-methoxyquinoline-3-carboxylate;ethyl 6-methoxyquinoline-3-carboxylate;6-hydroxyquinoline-3-carboxylic acid;4-methoxyaniline;molecular hydrogen;phosphoryl trichloride;hydrobromide has a molecular weight of 1555.08 g/mol, XLogP of 15.19, 21 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(ethoxymethylidene)propanedioate;diethyl 2-[(4-methoxyanilino)methylidene]propanedioate;ethyl 4-chloro-6-methoxyquinoline-3-carboxylate;ethyl 6-methoxyquinoline-3-carboxylate;6-hydroxyquinoline-3-carboxylic acid;4-methoxyaniline;molecular hydrogen;phosphoryl trichloride;hydrobromide is sourced from PubChem (CID 161216524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).