lithium;(2S)-2-amino-2-(3-chlorophenyl)ethanol;2-[2-[[7-[3-[(1S)-1-amino-2-hydroxyethyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[7-[3-[(1S)-1-amino-2-hydroxyethyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]phenyl]acetate;ethyl 2-[2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide

C116H131B3BrClLiN3O26 — CID 158535101

About lithium;(2S)-2-amino-2-(3-chlorophenyl)ethanol;2-[2-[[7-[3-[(1S)-1-amino-2-hydroxyethyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[7-[3-[(1S)-1-amino-2-hydroxyethyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]phenyl]acetate;ethyl 2-[2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide

lithium;(2S)-2-amino-2-(3-chlorophenyl)ethanol;2-[2-[[7-[3-[(1S)-1-amino-2-hydroxyethyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[7-[3-[(1S)-1-amino-2-hydroxyethyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]phenyl]acetate;ethyl 2-[2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide (PubChem CID 158535101) has the molecular formula C116H131B3BrClLiN3O26 and a molecular weight of 2138.05 g/mol. Its IUPAC name is lithium;(2S)-2-amino-2-(3-chlorophenyl)ethanol;2-[2-[[7-[3-[(1S)-1-amino-2-hydroxyethyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[7-[3-[(1S)-1-amino-2-hydroxyethyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]phenyl]acetate;ethyl 2-[2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide.

Molecular Properties

• Compound Name: lithium;(2S)-2-amino-2-(3-chlorophenyl)ethanol;2-[2-[[7-[3-[(1S)-1-amino-2-hydroxyethyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[7-[3-[(1S)-1-amino-2-hydroxyethyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]phenyl]acetate;ethyl 2-[2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide
• PubChem CID: 158535101
• Molecular Formula: C116H131B3BrClLiN3O26
• Molecular Weight: 2138.05 g/mol
• Exact Mass: 2135.83
• IUPAC Name: lithium;(2S)-2-amino-2-(3-chlorophenyl)ethanol;2-[2-[[7-[3-[(1S)-1-amino-2-hydroxyethyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[7-[3-[(1S)-1-amino-2-hydroxyethyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]phenyl]acetate;ethyl 2-[2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide
• SMILES: CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCOC(=O)Cc1ccccc1OCc1cc(-c2cccc([C@H](N)CO)c2)c2occc2c1.CCOC(=O)Cc1ccccc1OCc1cc(B2OC(C)(C)C(C)(C)O2)c2occc2c1.CCOC(=O)Cc1ccccc1OCc1cc(Br)c2occc2c1.N[C@H](CO)c1cccc(-c2cc(COc3ccccc3CC(=O)O)cc3ccoc23)c1.N[C@H](CO)c1cccc(Cl)c1.[Li+].[OH-]
• InChI: InChI=1S/C27H27NO5.C25H29BO6.C25H23NO5.C19H17BrO4.C12H24B2O4.C8H10ClNO.Li.H2O/c1-2-31-26(30)15-21-6-3-4-9-25(21)33-17-18-12-22-10-11-32-27(22)23(13-18)19-7-5-8-20(14-19)24(28)16-29;1-6-28-22(27)15-18-9-7-8-10-21(18)30-16-17-13-19-11-12-29-23(19)20(14-17)26-31-24(2,3)25(4,5)32-26;26-22(14-27)18-6-3-5-17(12-18)21-11-16(10-20-8-9-30-25(20)21)15-31-23-7-2-1-4-19(23)13-24(28)29;1-2-22-18(21)11-14-5-3-4-6-17(14)24-12-13-9-15-7-8-23-19(15)16(20)10-13;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;9-7-3-1-2-6(4-7)8(10)5-11;;/h3-14,24,29H,2,15-17,28H2,1H3;7-14H,6,15-16H2,1-5H3;1-12,22,27H,13-15,26H2,(H,28,29);3-10H,2,11-12H2,1H3;1-8H3;1-4,8,11H,5,10H2;;1H2/q;;;;;;+1;/p-1/t24-;;22-;;;8-;;/m1.1..1../s1
• InChIKey: HNVQBETUCIKRNA-NZFRLERBSA-M
• XLogP: 18.78
• TPSA: 429.81 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 28
• Rotatable Bonds: 33
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2138.05
LogP ≤ 5	18.78
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of lithium;(2S)-2-amino-2-(3-chlorophenyl)ethanol;2-[2-[[7-[3-[(1S)-1-amino-2-hydroxyethyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[7-[3-[(1S)-1-amino-2-hydroxyethyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]phenyl]acetate;ethyl 2-[2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide?

The IUPAC name of lithium;(2S)-2-amino-2-(3-chlorophenyl)ethanol;2-[2-[[7-[3-[(1S)-1-amino-2-hydroxyethyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[7-[3-[(1S)-1-amino-2-hydroxyethyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]phenyl]acetate;ethyl 2-[2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide (CID 158535101) is lithium;(2S)-2-amino-2-(3-chlorophenyl)ethanol;2-[2-[[7-[3-[(1S)-1-amino-2-hydroxyethyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[7-[3-[(1S)-1-amino-2-hydroxyethyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]phenyl]acetate;ethyl 2-[2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide.

What is the SMILES notation for lithium;(2S)-2-amino-2-(3-chlorophenyl)ethanol;2-[2-[[7-[3-[(1S)-1-amino-2-hydroxyethyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[7-[3-[(1S)-1-amino-2-hydroxyethyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]phenyl]acetate;ethyl 2-[2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide?

The canonical SMILES for lithium;(2S)-2-amino-2-(3-chlorophenyl)ethanol;2-[2-[[7-[3-[(1S)-1-amino-2-hydroxyethyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[7-[3-[(1S)-1-amino-2-hydroxyethyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]phenyl]acetate;ethyl 2-[2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide is CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCOC(=O)Cc1ccccc1OCc1cc(-c2cccc([C@H](N)CO)c2)c2occc2c1.CCOC(=O)Cc1ccccc1OCc1cc(B2OC(C)(C)C(C)(C)O2)c2occc2c1.CCOC(=O)Cc1ccccc1OCc1cc(Br)c2occc2c1.N[C@H](CO)c1cccc(-c2cc(COc3ccccc3CC(=O)O)cc3ccoc23)c1.N[C@H](CO)c1cccc(Cl)c1.[Li+].[OH-].

What is the InChIKey of lithium;(2S)-2-amino-2-(3-chlorophenyl)ethanol;2-[2-[[7-[3-[(1S)-1-amino-2-hydroxyethyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[7-[3-[(1S)-1-amino-2-hydroxyethyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]phenyl]acetate;ethyl 2-[2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide?

The InChIKey is HNVQBETUCIKRNA-NZFRLERBSA-M. The full InChI is InChI=1S/C27H27NO5.C25H29BO6.C25H23NO5.C19H17BrO4.C12H24B2O4.C8H10ClNO.Li.H2O/c1-2-31-26(30)15-21-6-3-4-9-25(21)33-17-18-12-22-10-11-32-27(22)23(13-18)19-7-5-8-20(14-19)24(28)16-29;1-6-28-22(27)15-18-9-7-8-10-21(18)30-16-17-13-19-11-12-29-23(19)20(14-17)26-31-24(2,3)25(4,5)32-26;26-22(14-27)18-6-3-5-17(12-18)21-11-16(10-20-8-9-30-25(20)21)15-31-23-7-2-1-4-19(23)13-24(28)29;1-2-22-18(21)11-14-5-3-4-6-17(14)24-12-13-9-15-7-8-23-19(15)16(20)10-13;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;9-7-3-1-2-6(4-7)8(10)5-11;;/h3-14,24,29H,2,15-17,28H2,1H3;7-14H,6,15-16H2,1-5H3;1-12,22,27H,13-15,26H2,(H,28,29);3-10H,2,11-12H2,1H3;1-8H3;1-4,8,11H,5,10H2;;1H2/q;;;;;;+1;/p-1/t24-;;22-;;;8-;;/m1.1..1../s1.

What are the key properties of lithium;(2S)-2-amino-2-(3-chlorophenyl)ethanol;2-[2-[[7-[3-[(1S)-1-amino-2-hydroxyethyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[7-[3-[(1S)-1-amino-2-hydroxyethyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]phenyl]acetate;ethyl 2-[2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide?

lithium;(2S)-2-amino-2-(3-chlorophenyl)ethanol;2-[2-[[7-[3-[(1S)-1-amino-2-hydroxyethyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[7-[3-[(1S)-1-amino-2-hydroxyethyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]phenyl]acetate;ethyl 2-[2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide has a molecular weight of 2138.05 g/mol, XLogP of 18.78, 33 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;(2S)-2-amino-2-(3-chlorophenyl)ethanol;2-[2-[[7-[3-[(1S)-1-amino-2-hydroxyethyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[7-[3-[(1S)-1-amino-2-hydroxyethyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]phenyl]acetate;ethyl 2-[2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide is sourced from PubChem (CID 158535101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).