lithium;tert-butyl N-[(4-chloro-2-pyridinyl)methyl]carbamate;tert-butyl N-[[4-[2-(2-hydroxyethyl)-5-(hydroxymethyl)-1-benzofuran-7-yl]-2-pyridinyl]methyl]carbamate;ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-(2-hydroxyethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate;ethyl 2-[2-[[2-(2-hydroxyethyl)-7-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate;ethyl 2-(2-hydroxy-4-methylphenyl)acetate;2-[5-(hydroxymethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-2-yl]ethanol;methane;2,2,2-trifluoroacetaldehyde;hydroxide

C125H152BClF3LiN8O29 — CID 167702174

About lithium;tert-butyl N-[(4-chloro-2-pyridinyl)methyl]carbamate;tert-butyl N-[[4-[2-(2-hydroxyethyl)-5-(hydroxymethyl)-1-benzofuran-7-yl]-2-pyridinyl]methyl]carbamate;ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-(2-hydroxyethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate;ethyl 2-[2-[[2-(2-hydroxyethyl)-7-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate;ethyl 2-(2-hydroxy-4-methylphenyl)acetate;2-[5-(hydroxymethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-2-yl]ethanol;methane;2,2,2-trifluoroacetaldehyde;hydroxide

lithium;tert-butyl N-[(4-chloro-2-pyridinyl)methyl]carbamate;tert-butyl N-[[4-[2-(2-hydroxyethyl)-5-(hydroxymethyl)-1-benzofuran-7-yl]-2-pyridinyl]methyl]carbamate;ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-(2-hydroxyethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate;ethyl 2-[2-[[2-(2-hydroxyethyl)-7-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate;ethyl 2-(2-hydroxy-4-methylphenyl)acetate;2-[5-(hydroxymethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-2-yl]ethanol;methane;2,2,2-trifluoroacetaldehyde;hydroxide (PubChem CID 167702174) has the molecular formula C125H152BClF3LiN8O29 and a molecular weight of 2340.82 g/mol. Its IUPAC name is lithium;tert-butyl N-[(4-chloro-2-pyridinyl)methyl]carbamate;tert-butyl N-[[4-[2-(2-hydroxyethyl)-5-(hydroxymethyl)-1-benzofuran-7-yl]-2-pyridinyl]methyl]carbamate;ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-(2-hydroxyethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate;ethyl 2-[2-[[2-(2-hydroxyethyl)-7-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate;ethyl 2-(2-hydroxy-4-methylphenyl)acetate;2-[5-(hydroxymethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-2-yl]ethanol;methane;2,2,2-trifluoroacetaldehyde;hydroxide.

Molecular Properties

• Compound Name: lithium;tert-butyl N-[(4-chloro-2-pyridinyl)methyl]carbamate;tert-butyl N-[[4-[2-(2-hydroxyethyl)-5-(hydroxymethyl)-1-benzofuran-7-yl]-2-pyridinyl]methyl]carbamate;ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-(2-hydroxyethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate;ethyl 2-[2-[[2-(2-hydroxyethyl)-7-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate;ethyl 2-(2-hydroxy-4-methylphenyl)acetate;2-[5-(hydroxymethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-2-yl]ethanol;methane;2,2,2-trifluoroacetaldehyde;hydroxide
• PubChem CID: 167702174
• Molecular Formula: C125H152BClF3LiN8O29
• Molecular Weight: 2340.82 g/mol
• Exact Mass: 2339.06
• IUPAC Name: lithium;tert-butyl N-[(4-chloro-2-pyridinyl)methyl]carbamate;tert-butyl N-[[4-[2-(2-hydroxyethyl)-5-(hydroxymethyl)-1-benzofuran-7-yl]-2-pyridinyl]methyl]carbamate;ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-(2-hydroxyethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate;ethyl 2-[2-[[2-(2-hydroxyethyl)-7-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate;ethyl 2-(2-hydroxy-4-methylphenyl)acetate;2-[5-(hydroxymethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-2-yl]ethanol;methane;2,2,2-trifluoroacetaldehyde;hydroxide
• SMILES: C.CC(C)(C)OC(=O)NCc1cc(-c2cc(CO)cc3cc(CCO)oc23)ccn1.CC(C)(C)OC(=O)NCc1cc(Cl)ccn1.CC1(C)OB(c2cc(CO)cc3cc(CCO)oc23)OC1(C)C.CCOC(=O)Cc1ccc(C)cc1O.CCOC(=O)Cc1ccc(C)cc1OCc1cc(-c2ccnc(CN)c2)c2oc(CCO)cc2c1.CCOC(=O)Cc1ccc(C)cc1OCc1cc(-c2ccnc(CNC(=O)OC(C)(C)C)c2)c2oc(CCO)cc2c1.O=CC(F)(F)F.[Li+].[OH-]
• InChI: InChI=1S/C33H38N2O7.C28H30N2O5.C22H26N2O5.C17H23BO5.C11H15ClN2O2.C11H14O3.C2HF3O.CH4.Li.H2O/c1-6-39-30(37)18-24-8-7-21(2)13-29(24)40-20-22-14-25-17-27(10-12-36)41-31(25)28(15-22)23-9-11-34-26(16-23)19-35-32(38)42-33(3,4)5;1-3-33-27(32)15-21-5-4-18(2)10-26(21)34-17-19-11-22-14-24(7-9-31)35-28(22)25(12-19)20-6-8-30-23(13-20)16-29;1-22(2,3)29-21(27)24-12-17-10-15(4-6-23-17)19-9-14(13-26)8-16-11-18(5-7-25)28-20(16)19;1-16(2)17(3,4)23-18(22-16)14-8-11(10-20)7-12-9-13(5-6-19)21-15(12)14;1-11(2,3)16-10(15)14-7-9-6-8(12)4-5-13-9;1-3-14-11(13)7-9-5-4-8(2)6-10(9)12;3-2(4,5)1-6;;;/h7-9,11,13-17,36H,6,10,12,18-20H2,1-5H3,(H,35,38);4-6,8,10-14,31H,3,7,9,15-17,29H2,1-2H3;4,6,8-11,25-26H,5,7,12-13H2,1-3H3,(H,24,27);7-9,19-20H,5-6,10H2,1-4H3;4-6H,7H2,1-3H3,(H,14,15);4-6,12H,3,7H2,1-2H3;1H;1H4;;1H2/q;;;;;;;;+1;/p-1
• InChIKey: YOBWANMAVXMTTM-UHFFFAOYSA-M
• XLogP: 18.61
• TPSA: 549.63 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 34
• Rotatable Bonds: 36
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2340.82
LogP ≤ 5	18.61
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of lithium;tert-butyl N-[(4-chloro-2-pyridinyl)methyl]carbamate;tert-butyl N-[[4-[2-(2-hydroxyethyl)-5-(hydroxymethyl)-1-benzofuran-7-yl]-2-pyridinyl]methyl]carbamate;ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-(2-hydroxyethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate;ethyl 2-[2-[[2-(2-hydroxyethyl)-7-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate;ethyl 2-(2-hydroxy-4-methylphenyl)acetate;2-[5-(hydroxymethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-2-yl]ethanol;methane;2,2,2-trifluoroacetaldehyde;hydroxide?

The IUPAC name of lithium;tert-butyl N-[(4-chloro-2-pyridinyl)methyl]carbamate;tert-butyl N-[[4-[2-(2-hydroxyethyl)-5-(hydroxymethyl)-1-benzofuran-7-yl]-2-pyridinyl]methyl]carbamate;ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-(2-hydroxyethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate;ethyl 2-[2-[[2-(2-hydroxyethyl)-7-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate;ethyl 2-(2-hydroxy-4-methylphenyl)acetate;2-[5-(hydroxymethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-2-yl]ethanol;methane;2,2,2-trifluoroacetaldehyde;hydroxide (CID 167702174) is lithium;tert-butyl N-[(4-chloro-2-pyridinyl)methyl]carbamate;tert-butyl N-[[4-[2-(2-hydroxyethyl)-5-(hydroxymethyl)-1-benzofuran-7-yl]-2-pyridinyl]methyl]carbamate;ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-(2-hydroxyethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate;ethyl 2-[2-[[2-(2-hydroxyethyl)-7-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate;ethyl 2-(2-hydroxy-4-methylphenyl)acetate;2-[5-(hydroxymethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-2-yl]ethanol;methane;2,2,2-trifluoroacetaldehyde;hydroxide.

What is the SMILES notation for lithium;tert-butyl N-[(4-chloro-2-pyridinyl)methyl]carbamate;tert-butyl N-[[4-[2-(2-hydroxyethyl)-5-(hydroxymethyl)-1-benzofuran-7-yl]-2-pyridinyl]methyl]carbamate;ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-(2-hydroxyethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate;ethyl 2-[2-[[2-(2-hydroxyethyl)-7-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate;ethyl 2-(2-hydroxy-4-methylphenyl)acetate;2-[5-(hydroxymethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-2-yl]ethanol;methane;2,2,2-trifluoroacetaldehyde;hydroxide?

The canonical SMILES for lithium;tert-butyl N-[(4-chloro-2-pyridinyl)methyl]carbamate;tert-butyl N-[[4-[2-(2-hydroxyethyl)-5-(hydroxymethyl)-1-benzofuran-7-yl]-2-pyridinyl]methyl]carbamate;ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-(2-hydroxyethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate;ethyl 2-[2-[[2-(2-hydroxyethyl)-7-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate;ethyl 2-(2-hydroxy-4-methylphenyl)acetate;2-[5-(hydroxymethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-2-yl]ethanol;methane;2,2,2-trifluoroacetaldehyde;hydroxide is C.CC(C)(C)OC(=O)NCc1cc(-c2cc(CO)cc3cc(CCO)oc23)ccn1.CC(C)(C)OC(=O)NCc1cc(Cl)ccn1.CC1(C)OB(c2cc(CO)cc3cc(CCO)oc23)OC1(C)C.CCOC(=O)Cc1ccc(C)cc1O.CCOC(=O)Cc1ccc(C)cc1OCc1cc(-c2ccnc(CN)c2)c2oc(CCO)cc2c1.CCOC(=O)Cc1ccc(C)cc1OCc1cc(-c2ccnc(CNC(=O)OC(C)(C)C)c2)c2oc(CCO)cc2c1.O=CC(F)(F)F.[Li+].[OH-].

What is the InChIKey of lithium;tert-butyl N-[(4-chloro-2-pyridinyl)methyl]carbamate;tert-butyl N-[[4-[2-(2-hydroxyethyl)-5-(hydroxymethyl)-1-benzofuran-7-yl]-2-pyridinyl]methyl]carbamate;ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-(2-hydroxyethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate;ethyl 2-[2-[[2-(2-hydroxyethyl)-7-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate;ethyl 2-(2-hydroxy-4-methylphenyl)acetate;2-[5-(hydroxymethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-2-yl]ethanol;methane;2,2,2-trifluoroacetaldehyde;hydroxide?

The InChIKey is YOBWANMAVXMTTM-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H38N2O7.C28H30N2O5.C22H26N2O5.C17H23BO5.C11H15ClN2O2.C11H14O3.C2HF3O.CH4.Li.H2O/c1-6-39-30(37)18-24-8-7-21(2)13-29(24)40-20-22-14-25-17-27(10-12-36)41-31(25)28(15-22)23-9-11-34-26(16-23)19-35-32(38)42-33(3,4)5;1-3-33-27(32)15-21-5-4-18(2)10-26(21)34-17-19-11-22-14-24(7-9-31)35-28(22)25(12-19)20-6-8-30-23(13-20)16-29;1-22(2,3)29-21(27)24-12-17-10-15(4-6-23-17)19-9-14(13-26)8-16-11-18(5-7-25)28-20(16)19;1-16(2)17(3,4)23-18(22-16)14-8-11(10-20)7-12-9-13(5-6-19)21-15(12)14;1-11(2,3)16-10(15)14-7-9-6-8(12)4-5-13-9;1-3-14-11(13)7-9-5-4-8(2)6-10(9)12;3-2(4,5)1-6;;;/h7-9,11,13-17,36H,6,10,12,18-20H2,1-5H3,(H,35,38);4-6,8,10-14,31H,3,7,9,15-17,29H2,1-2H3;4,6,8-11,25-26H,5,7,12-13H2,1-3H3,(H,24,27);7-9,19-20H,5-6,10H2,1-4H3;4-6H,7H2,1-3H3,(H,14,15);4-6,12H,3,7H2,1-2H3;1H;1H4;;1H2/q;;;;;;;;+1;/p-1.

What are the key properties of lithium;tert-butyl N-[(4-chloro-2-pyridinyl)methyl]carbamate;tert-butyl N-[[4-[2-(2-hydroxyethyl)-5-(hydroxymethyl)-1-benzofuran-7-yl]-2-pyridinyl]methyl]carbamate;ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-(2-hydroxyethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate;ethyl 2-[2-[[2-(2-hydroxyethyl)-7-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate;ethyl 2-(2-hydroxy-4-methylphenyl)acetate;2-[5-(hydroxymethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-2-yl]ethanol;methane;2,2,2-trifluoroacetaldehyde;hydroxide?

lithium;tert-butyl N-[(4-chloro-2-pyridinyl)methyl]carbamate;tert-butyl N-[[4-[2-(2-hydroxyethyl)-5-(hydroxymethyl)-1-benzofuran-7-yl]-2-pyridinyl]methyl]carbamate;ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-(2-hydroxyethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate;ethyl 2-[2-[[2-(2-hydroxyethyl)-7-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate;ethyl 2-(2-hydroxy-4-methylphenyl)acetate;2-[5-(hydroxymethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-2-yl]ethanol;methane;2,2,2-trifluoroacetaldehyde;hydroxide has a molecular weight of 2340.82 g/mol, XLogP of 18.61, 36 rotatable bonds, 11 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;tert-butyl N-[(4-chloro-2-pyridinyl)methyl]carbamate;tert-butyl N-[[4-[2-(2-hydroxyethyl)-5-(hydroxymethyl)-1-benzofuran-7-yl]-2-pyridinyl]methyl]carbamate;ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-(2-hydroxyethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate;ethyl 2-[2-[[2-(2-hydroxyethyl)-7-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate;ethyl 2-(2-hydroxy-4-methylphenyl)acetate;2-[5-(hydroxymethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-2-yl]ethanol;methane;2,2,2-trifluoroacetaldehyde;hydroxide is sourced from PubChem (CID 167702174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).