lithium;ethyl 2-(2-aminophenyl)acetate;ethyl 1-chloro-2,7-naphthyridine-3-carboxylate;ethyl 2-[2-[[1-(3-ethylphenyl)-2,7-naphthyridine-3-carbonyl]amino]phenyl]acetate;ethyl 1-(3-ethylphenyl)-2,7-naphthyridine-3-carboxylate;1-(3-ethylphenyl)-2,7-naphthyridine-3-carboxylic acid;[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid;hydroxide

C96H98BClLiN11O16 — CID 158789658

About lithium;ethyl 2-(2-aminophenyl)acetate;ethyl 1-chloro-2,7-naphthyridine-3-carboxylate;ethyl 2-[2-[[1-(3-ethylphenyl)-2,7-naphthyridine-3-carbonyl]amino]phenyl]acetate;ethyl 1-(3-ethylphenyl)-2,7-naphthyridine-3-carboxylate;1-(3-ethylphenyl)-2,7-naphthyridine-3-carboxylic acid;[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid;hydroxide

lithium;ethyl 2-(2-aminophenyl)acetate;ethyl 1-chloro-2,7-naphthyridine-3-carboxylate;ethyl 2-[2-[[1-(3-ethylphenyl)-2,7-naphthyridine-3-carbonyl]amino]phenyl]acetate;ethyl 1-(3-ethylphenyl)-2,7-naphthyridine-3-carboxylate;1-(3-ethylphenyl)-2,7-naphthyridine-3-carboxylic acid;[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid;hydroxide (PubChem CID 158789658) has the molecular formula C96H98BClLiN11O16 and a molecular weight of 1715.11 g/mol. Its IUPAC name is lithium;ethyl 2-(2-aminophenyl)acetate;ethyl 1-chloro-2,7-naphthyridine-3-carboxylate;ethyl 2-[2-[[1-(3-ethylphenyl)-2,7-naphthyridine-3-carbonyl]amino]phenyl]acetate;ethyl 1-(3-ethylphenyl)-2,7-naphthyridine-3-carboxylate;1-(3-ethylphenyl)-2,7-naphthyridine-3-carboxylic acid;[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid;hydroxide.

Molecular Properties

• Compound Name: lithium;ethyl 2-(2-aminophenyl)acetate;ethyl 1-chloro-2,7-naphthyridine-3-carboxylate;ethyl 2-[2-[[1-(3-ethylphenyl)-2,7-naphthyridine-3-carbonyl]amino]phenyl]acetate;ethyl 1-(3-ethylphenyl)-2,7-naphthyridine-3-carboxylate;1-(3-ethylphenyl)-2,7-naphthyridine-3-carboxylic acid;[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid;hydroxide
• PubChem CID: 158789658
• Molecular Formula: C96H98BClLiN11O16
• Molecular Weight: 1715.11 g/mol
• Exact Mass: 1713.71
• IUPAC Name: lithium;ethyl 2-(2-aminophenyl)acetate;ethyl 1-chloro-2,7-naphthyridine-3-carboxylate;ethyl 2-[2-[[1-(3-ethylphenyl)-2,7-naphthyridine-3-carbonyl]amino]phenyl]acetate;ethyl 1-(3-ethylphenyl)-2,7-naphthyridine-3-carboxylate;1-(3-ethylphenyl)-2,7-naphthyridine-3-carboxylic acid;[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid;hydroxide
• SMILES: CC(C)(C)OC(=O)NCc1cccc(B(O)O)c1.CCOC(=O)Cc1ccccc1N.CCOC(=O)Cc1ccccc1NC(=O)c1cc2ccncc2c(-c2cccc(CC)c2)n1.CCOC(=O)c1cc2ccncc2c(-c2cccc(CC)c2)n1.CCOC(=O)c1cc2ccncc2c(Cl)n1.CCc1cccc(-c2nc(C(=O)O)cc3ccncc23)c1.[Li+].[OH-]
• InChI: InChI=1S/C27H25N3O3.C19H18N2O2.C17H14N2O2.C12H18BNO4.C11H9ClN2O2.C10H13NO2.Li.H2O/c1-3-18-8-7-10-21(14-18)26-22-17-28-13-12-19(22)15-24(29-26)27(32)30-23-11-6-5-9-20(23)16-25(31)33-4-2;1-3-13-6-5-7-15(10-13)18-16-12-20-9-8-14(16)11-17(21-18)19(22)23-4-2;1-2-11-4-3-5-13(8-11)16-14-10-18-7-6-12(14)9-15(19-16)17(20)21;1-12(2,3)18-11(15)14-8-9-5-4-6-10(7-9)13(16)17;1-2-16-11(15)9-5-7-3-4-13-6-8(7)10(12)14-9;1-2-13-10(12)7-8-5-3-4-6-9(8)11;;/h5-15,17H,3-4,16H2,1-2H3,(H,30,32);5-12H,3-4H2,1-2H3;3-10H,2H2,1H3,(H,20,21);4-7,16-17H,8H2,1-3H3,(H,14,15);3-6H,2H2,1H3;3-6H,2,7,11H2,1H3;;1H2/q;;;;;;+1;/p-1
• InChIKey: ISCPMHLWXXGISJ-UHFFFAOYSA-M
• XLogP: 13.86
• TPSA: 409.53 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 22
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1715.11
LogP ≤ 5	13.86
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;ethyl 2-(2-aminophenyl)acetate;ethyl 1-chloro-2,7-naphthyridine-3-carboxylate;ethyl 2-[2-[[1-(3-ethylphenyl)-2,7-naphthyridine-3-carbonyl]amino]phenyl]acetate;ethyl 1-(3-ethylphenyl)-2,7-naphthyridine-3-carboxylate;1-(3-ethylphenyl)-2,7-naphthyridine-3-carboxylic acid;[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid;hydroxide?

The IUPAC name of lithium;ethyl 2-(2-aminophenyl)acetate;ethyl 1-chloro-2,7-naphthyridine-3-carboxylate;ethyl 2-[2-[[1-(3-ethylphenyl)-2,7-naphthyridine-3-carbonyl]amino]phenyl]acetate;ethyl 1-(3-ethylphenyl)-2,7-naphthyridine-3-carboxylate;1-(3-ethylphenyl)-2,7-naphthyridine-3-carboxylic acid;[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid;hydroxide (CID 158789658) is lithium;ethyl 2-(2-aminophenyl)acetate;ethyl 1-chloro-2,7-naphthyridine-3-carboxylate;ethyl 2-[2-[[1-(3-ethylphenyl)-2,7-naphthyridine-3-carbonyl]amino]phenyl]acetate;ethyl 1-(3-ethylphenyl)-2,7-naphthyridine-3-carboxylate;1-(3-ethylphenyl)-2,7-naphthyridine-3-carboxylic acid;[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid;hydroxide.

What is the SMILES notation for lithium;ethyl 2-(2-aminophenyl)acetate;ethyl 1-chloro-2,7-naphthyridine-3-carboxylate;ethyl 2-[2-[[1-(3-ethylphenyl)-2,7-naphthyridine-3-carbonyl]amino]phenyl]acetate;ethyl 1-(3-ethylphenyl)-2,7-naphthyridine-3-carboxylate;1-(3-ethylphenyl)-2,7-naphthyridine-3-carboxylic acid;[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid;hydroxide?

The canonical SMILES for lithium;ethyl 2-(2-aminophenyl)acetate;ethyl 1-chloro-2,7-naphthyridine-3-carboxylate;ethyl 2-[2-[[1-(3-ethylphenyl)-2,7-naphthyridine-3-carbonyl]amino]phenyl]acetate;ethyl 1-(3-ethylphenyl)-2,7-naphthyridine-3-carboxylate;1-(3-ethylphenyl)-2,7-naphthyridine-3-carboxylic acid;[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid;hydroxide is CC(C)(C)OC(=O)NCc1cccc(B(O)O)c1.CCOC(=O)Cc1ccccc1N.CCOC(=O)Cc1ccccc1NC(=O)c1cc2ccncc2c(-c2cccc(CC)c2)n1.CCOC(=O)c1cc2ccncc2c(-c2cccc(CC)c2)n1.CCOC(=O)c1cc2ccncc2c(Cl)n1.CCc1cccc(-c2nc(C(=O)O)cc3ccncc23)c1.[Li+].[OH-].

What is the InChIKey of lithium;ethyl 2-(2-aminophenyl)acetate;ethyl 1-chloro-2,7-naphthyridine-3-carboxylate;ethyl 2-[2-[[1-(3-ethylphenyl)-2,7-naphthyridine-3-carbonyl]amino]phenyl]acetate;ethyl 1-(3-ethylphenyl)-2,7-naphthyridine-3-carboxylate;1-(3-ethylphenyl)-2,7-naphthyridine-3-carboxylic acid;[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid;hydroxide?

The InChIKey is ISCPMHLWXXGISJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H25N3O3.C19H18N2O2.C17H14N2O2.C12H18BNO4.C11H9ClN2O2.C10H13NO2.Li.H2O/c1-3-18-8-7-10-21(14-18)26-22-17-28-13-12-19(22)15-24(29-26)27(32)30-23-11-6-5-9-20(23)16-25(31)33-4-2;1-3-13-6-5-7-15(10-13)18-16-12-20-9-8-14(16)11-17(21-18)19(22)23-4-2;1-2-11-4-3-5-13(8-11)16-14-10-18-7-6-12(14)9-15(19-16)17(20)21;1-12(2,3)18-11(15)14-8-9-5-4-6-10(7-9)13(16)17;1-2-16-11(15)9-5-7-3-4-13-6-8(7)10(12)14-9;1-2-13-10(12)7-8-5-3-4-6-9(8)11;;/h5-15,17H,3-4,16H2,1-2H3,(H,30,32);5-12H,3-4H2,1-2H3;3-10H,2H2,1H3,(H,20,21);4-7,16-17H,8H2,1-3H3,(H,14,15);3-6H,2H2,1H3;3-6H,2,7,11H2,1H3;;1H2/q;;;;;;+1;/p-1.

What are the key properties of lithium;ethyl 2-(2-aminophenyl)acetate;ethyl 1-chloro-2,7-naphthyridine-3-carboxylate;ethyl 2-[2-[[1-(3-ethylphenyl)-2,7-naphthyridine-3-carbonyl]amino]phenyl]acetate;ethyl 1-(3-ethylphenyl)-2,7-naphthyridine-3-carboxylate;1-(3-ethylphenyl)-2,7-naphthyridine-3-carboxylic acid;[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid;hydroxide?

lithium;ethyl 2-(2-aminophenyl)acetate;ethyl 1-chloro-2,7-naphthyridine-3-carboxylate;ethyl 2-[2-[[1-(3-ethylphenyl)-2,7-naphthyridine-3-carbonyl]amino]phenyl]acetate;ethyl 1-(3-ethylphenyl)-2,7-naphthyridine-3-carboxylate;1-(3-ethylphenyl)-2,7-naphthyridine-3-carboxylic acid;[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid;hydroxide has a molecular weight of 1715.11 g/mol, XLogP of 13.86, 22 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;ethyl 2-(2-aminophenyl)acetate;ethyl 1-chloro-2,7-naphthyridine-3-carboxylate;ethyl 2-[2-[[1-(3-ethylphenyl)-2,7-naphthyridine-3-carbonyl]amino]phenyl]acetate;ethyl 1-(3-ethylphenyl)-2,7-naphthyridine-3-carboxylate;1-(3-ethylphenyl)-2,7-naphthyridine-3-carboxylic acid;[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid;hydroxide is sourced from PubChem (CID 158789658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).