[2-(1-ethoxyethoxymethyl)-4-(4-isocyanophenoxy)phenyl]boronic acid;[2-(1-ethoxyethoxymethyl)-4-(4-isocyanophenoxy)phenyl]-dimethoxyborane;[2-(1-ethoxyethoxymethyl)-4-(4-isocyanophenoxy)phenyl]-di(propan-2-yloxy)borane;[2-(1-ethoxyethoxymethyl)-4-(4-isocyanophenoxy)phenyl]-methoxyborinic acid;2-[4-(4-isocyanophenoxy)-2-(methoxymethoxymethyl)phenyl]-5,5-dimethyl-1,3,2-dioxaborinane;2-[4-(4-isocyanophenoxy)-2-(methoxymethoxymethyl)phenyl]-1,3,2-dioxaborepane;2-[4-(4-isocyanophenoxy)-2-(methoxymethoxymethyl)phenyl]-1,3,2-dioxaborinane;2-[4-(4-isocyanophenoxy)-2-(methoxymethoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C163H190B8N8O40 — CID 158600252

About [2-(1-ethoxyethoxymethyl)-4-(4-isocyanophenoxy)phenyl]boronic acid;[2-(1-ethoxyethoxymethyl)-4-(4-isocyanophenoxy)phenyl]-dimethoxyborane;[2-(1-ethoxyethoxymethyl)-4-(4-isocyanophenoxy)phenyl]-di(propan-2-yloxy)borane;[2-(1-ethoxyethoxymethyl)-4-(4-isocyanophenoxy)phenyl]-methoxyborinic acid;2-[4-(4-isocyanophenoxy)-2-(methoxymethoxymethyl)phenyl]-5,5-dimethyl-1,3,2-dioxaborinane;2-[4-(4-isocyanophenoxy)-2-(methoxymethoxymethyl)phenyl]-1,3,2-dioxaborepane;2-[4-(4-isocyanophenoxy)-2-(methoxymethoxymethyl)phenyl]-1,3,2-dioxaborinane;2-[4-(4-isocyanophenoxy)-2-(methoxymethoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

[2-(1-ethoxyethoxymethyl)-4-(4-isocyanophenoxy)phenyl]boronic acid;[2-(1-ethoxyethoxymethyl)-4-(4-isocyanophenoxy)phenyl]-dimethoxyborane;[2-(1-ethoxyethoxymethyl)-4-(4-isocyanophenoxy)phenyl]-di(propan-2-yloxy)borane;[2-(1-ethoxyethoxymethyl)-4-(4-isocyanophenoxy)phenyl]-methoxyborinic acid;2-[4-(4-isocyanophenoxy)-2-(methoxymethoxymethyl)phenyl]-5,5-dimethyl-1,3,2-dioxaborinane;2-[4-(4-isocyanophenoxy)-2-(methoxymethoxymethyl)phenyl]-1,3,2-dioxaborepane;2-[4-(4-isocyanophenoxy)-2-(methoxymethoxymethyl)phenyl]-1,3,2-dioxaborinane;2-[4-(4-isocyanophenoxy)-2-(methoxymethoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 158600252) has the molecular formula C163H190B8N8O40 and a molecular weight of 2987.82 g/mol. Its IUPAC name is [2-(1-ethoxyethoxymethyl)-4-(4-isocyanophenoxy)phenyl]boronic acid;[2-(1-ethoxyethoxymethyl)-4-(4-isocyanophenoxy)phenyl]-dimethoxyborane;[2-(1-ethoxyethoxymethyl)-4-(4-isocyanophenoxy)phenyl]-di(propan-2-yloxy)borane;[2-(1-ethoxyethoxymethyl)-4-(4-isocyanophenoxy)phenyl]-methoxyborinic acid;2-[4-(4-isocyanophenoxy)-2-(methoxymethoxymethyl)phenyl]-5,5-dimethyl-1,3,2-dioxaborinane;2-[4-(4-isocyanophenoxy)-2-(methoxymethoxymethyl)phenyl]-1,3,2-dioxaborepane;2-[4-(4-isocyanophenoxy)-2-(methoxymethoxymethyl)phenyl]-1,3,2-dioxaborinane;2-[4-(4-isocyanophenoxy)-2-(methoxymethoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: [2-(1-ethoxyethoxymethyl)-4-(4-isocyanophenoxy)phenyl]boronic acid;[2-(1-ethoxyethoxymethyl)-4-(4-isocyanophenoxy)phenyl]-dimethoxyborane;[2-(1-ethoxyethoxymethyl)-4-(4-isocyanophenoxy)phenyl]-di(propan-2-yloxy)borane;[2-(1-ethoxyethoxymethyl)-4-(4-isocyanophenoxy)phenyl]-methoxyborinic acid;2-[4-(4-isocyanophenoxy)-2-(methoxymethoxymethyl)phenyl]-5,5-dimethyl-1,3,2-dioxaborinane;2-[4-(4-isocyanophenoxy)-2-(methoxymethoxymethyl)phenyl]-1,3,2-dioxaborepane;2-[4-(4-isocyanophenoxy)-2-(methoxymethoxymethyl)phenyl]-1,3,2-dioxaborinane;2-[4-(4-isocyanophenoxy)-2-(methoxymethoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• PubChem CID: 158600252
• Molecular Formula: C163H190B8N8O40
• Molecular Weight: 2987.82 g/mol
• Exact Mass: 2987.38
• IUPAC Name: [2-(1-ethoxyethoxymethyl)-4-(4-isocyanophenoxy)phenyl]boronic acid;[2-(1-ethoxyethoxymethyl)-4-(4-isocyanophenoxy)phenyl]-dimethoxyborane;[2-(1-ethoxyethoxymethyl)-4-(4-isocyanophenoxy)phenyl]-di(propan-2-yloxy)borane;[2-(1-ethoxyethoxymethyl)-4-(4-isocyanophenoxy)phenyl]-methoxyborinic acid;2-[4-(4-isocyanophenoxy)-2-(methoxymethoxymethyl)phenyl]-5,5-dimethyl-1,3,2-dioxaborinane;2-[4-(4-isocyanophenoxy)-2-(methoxymethoxymethyl)phenyl]-1,3,2-dioxaborepane;2-[4-(4-isocyanophenoxy)-2-(methoxymethoxymethyl)phenyl]-1,3,2-dioxaborinane;2-[4-(4-isocyanophenoxy)-2-(methoxymethoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• SMILES: [C-]#[N+]c1ccc(Oc2ccc(B(O)O)c(COC(C)OCC)c2)cc1.[C-]#[N+]c1ccc(Oc2ccc(B(O)OC)c(COC(C)OCC)c2)cc1.[C-]#[N+]c1ccc(Oc2ccc(B(OC(C)C)OC(C)C)c(COC(C)OCC)c2)cc1.[C-]#[N+]c1ccc(Oc2ccc(B(OC)OC)c(COC(C)OCC)c2)cc1.[C-]#[N+]c1ccc(Oc2ccc(B3OC(C)(C)C(C)(C)O3)c(COCOC)c2)cc1.[C-]#[N+]c1ccc(Oc2ccc(B3OCC(C)(C)CO3)c(COCOC)c2)cc1.[C-]#[N+]c1ccc(Oc2ccc(B3OCCCCO3)c(COCOC)c2)cc1.[C-]#[N+]c1ccc(Oc2ccc(B3OCCCO3)c(COCOC)c2)cc1
• InChI: InChI=1S/C24H32BNO5.C22H26BNO5.C21H24BNO5.C20H22BNO5.C20H24BNO5.C19H20BNO5.C19H22BNO5.C18H20BNO5/c1-8-27-19(6)28-16-20-15-23(29-22-11-9-21(26-7)10-12-22)13-14-24(20)25(30-17(2)3)31-18(4)5;1-21(2)22(3,4)29-23(28-21)20-12-11-19(13-16(20)14-26-15-25-6)27-18-9-7-17(24-5)8-10-18;1-21(2)13-26-22(27-14-21)20-10-9-19(11-16(20)12-25-15-24-4)28-18-7-5-17(23-3)6-8-18;1-22-17-5-7-18(8-6-17)27-19-9-10-20(16(13-19)14-24-15-23-2)21-25-11-3-4-12-26-21;1-6-25-15(2)26-14-16-13-19(11-12-20(16)21(23-4)24-5)27-18-9-7-17(22-3)8-10-18;1-21-16-4-6-17(7-5-16)26-18-8-9-19(20-24-10-3-11-25-20)15(12-18)13-23-14-22-2;1-5-24-14(2)25-13-15-12-18(10-11-19(15)20(22)23-4)26-17-8-6-16(21-3)7-9-17;1-4-23-13(2)24-12-14-11-17(9-10-18(14)19(21)22)25-16-7-5-15(20-3)6-8-16/h9-15,17-19H,8,16H2,1-6H3;7-13H,14-15H2,1-4,6H3;5-11H,12-15H2,1-2,4H3;5-10,13H,3-4,11-12,14-15H2,2H3;7-13,15H,6,14H2,1-2,4-5H3;4-9,12H,3,10-11,13-14H2,2H3;6-12,14,22H,5,13H2,1-2,4H3;5-11,13,21-22H,4,12H2,1-2H3
• InChIKey: HVNVPGLJPBOLQU-UHFFFAOYSA-N
• XLogP: 30.58
• TPSA: 437.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 40
• Rotatable Bonds: 67
• Heavy Atoms: 219
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2987.82
LogP ≤ 5	30.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(1-ethoxyethoxymethyl)-4-(4-isocyanophenoxy)phenyl]boronic acid;[2-(1-ethoxyethoxymethyl)-4-(4-isocyanophenoxy)phenyl]-dimethoxyborane;[2-(1-ethoxyethoxymethyl)-4-(4-isocyanophenoxy)phenyl]-di(propan-2-yloxy)borane;[2-(1-ethoxyethoxymethyl)-4-(4-isocyanophenoxy)phenyl]-methoxyborinic acid;2-[4-(4-isocyanophenoxy)-2-(methoxymethoxymethyl)phenyl]-5,5-dimethyl-1,3,2-dioxaborinane;2-[4-(4-isocyanophenoxy)-2-(methoxymethoxymethyl)phenyl]-1,3,2-dioxaborepane;2-[4-(4-isocyanophenoxy)-2-(methoxymethoxymethyl)phenyl]-1,3,2-dioxaborinane;2-[4-(4-isocyanophenoxy)-2-(methoxymethoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The IUPAC name of [2-(1-ethoxyethoxymethyl)-4-(4-isocyanophenoxy)phenyl]boronic acid;[2-(1-ethoxyethoxymethyl)-4-(4-isocyanophenoxy)phenyl]-dimethoxyborane;[2-(1-ethoxyethoxymethyl)-4-(4-isocyanophenoxy)phenyl]-di(propan-2-yloxy)borane;[2-(1-ethoxyethoxymethyl)-4-(4-isocyanophenoxy)phenyl]-methoxyborinic acid;2-[4-(4-isocyanophenoxy)-2-(methoxymethoxymethyl)phenyl]-5,5-dimethyl-1,3,2-dioxaborinane;2-[4-(4-isocyanophenoxy)-2-(methoxymethoxymethyl)phenyl]-1,3,2-dioxaborepane;2-[4-(4-isocyanophenoxy)-2-(methoxymethoxymethyl)phenyl]-1,3,2-dioxaborinane;2-[4-(4-isocyanophenoxy)-2-(methoxymethoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 158600252) is [2-(1-ethoxyethoxymethyl)-4-(4-isocyanophenoxy)phenyl]boronic acid;[2-(1-ethoxyethoxymethyl)-4-(4-isocyanophenoxy)phenyl]-dimethoxyborane;[2-(1-ethoxyethoxymethyl)-4-(4-isocyanophenoxy)phenyl]-di(propan-2-yloxy)borane;[2-(1-ethoxyethoxymethyl)-4-(4-isocyanophenoxy)phenyl]-methoxyborinic acid;2-[4-(4-isocyanophenoxy)-2-(methoxymethoxymethyl)phenyl]-5,5-dimethyl-1,3,2-dioxaborinane;2-[4-(4-isocyanophenoxy)-2-(methoxymethoxymethyl)phenyl]-1,3,2-dioxaborepane;2-[4-(4-isocyanophenoxy)-2-(methoxymethoxymethyl)phenyl]-1,3,2-dioxaborinane;2-[4-(4-isocyanophenoxy)-2-(methoxymethoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

What is the SMILES notation for [2-(1-ethoxyethoxymethyl)-4-(4-isocyanophenoxy)phenyl]boronic acid;[2-(1-ethoxyethoxymethyl)-4-(4-isocyanophenoxy)phenyl]-dimethoxyborane;[2-(1-ethoxyethoxymethyl)-4-(4-isocyanophenoxy)phenyl]-di(propan-2-yloxy)borane;[2-(1-ethoxyethoxymethyl)-4-(4-isocyanophenoxy)phenyl]-methoxyborinic acid;2-[4-(4-isocyanophenoxy)-2-(methoxymethoxymethyl)phenyl]-5,5-dimethyl-1,3,2-dioxaborinane;2-[4-(4-isocyanophenoxy)-2-(methoxymethoxymethyl)phenyl]-1,3,2-dioxaborepane;2-[4-(4-isocyanophenoxy)-2-(methoxymethoxymethyl)phenyl]-1,3,2-dioxaborinane;2-[4-(4-isocyanophenoxy)-2-(methoxymethoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The canonical SMILES for [2-(1-ethoxyethoxymethyl)-4-(4-isocyanophenoxy)phenyl]boronic acid;[2-(1-ethoxyethoxymethyl)-4-(4-isocyanophenoxy)phenyl]-dimethoxyborane;[2-(1-ethoxyethoxymethyl)-4-(4-isocyanophenoxy)phenyl]-di(propan-2-yloxy)borane;[2-(1-ethoxyethoxymethyl)-4-(4-isocyanophenoxy)phenyl]-methoxyborinic acid;2-[4-(4-isocyanophenoxy)-2-(methoxymethoxymethyl)phenyl]-5,5-dimethyl-1,3,2-dioxaborinane;2-[4-(4-isocyanophenoxy)-2-(methoxymethoxymethyl)phenyl]-1,3,2-dioxaborepane;2-[4-(4-isocyanophenoxy)-2-(methoxymethoxymethyl)phenyl]-1,3,2-dioxaborinane;2-[4-(4-isocyanophenoxy)-2-(methoxymethoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is [C-]#[N+]c1ccc(Oc2ccc(B(O)O)c(COC(C)OCC)c2)cc1.[C-]#[N+]c1ccc(Oc2ccc(B(O)OC)c(COC(C)OCC)c2)cc1.[C-]#[N+]c1ccc(Oc2ccc(B(OC(C)C)OC(C)C)c(COC(C)OCC)c2)cc1.[C-]#[N+]c1ccc(Oc2ccc(B(OC)OC)c(COC(C)OCC)c2)cc1.[C-]#[N+]c1ccc(Oc2ccc(B3OC(C)(C)C(C)(C)O3)c(COCOC)c2)cc1.[C-]#[N+]c1ccc(Oc2ccc(B3OCC(C)(C)CO3)c(COCOC)c2)cc1.[C-]#[N+]c1ccc(Oc2ccc(B3OCCCCO3)c(COCOC)c2)cc1.[C-]#[N+]c1ccc(Oc2ccc(B3OCCCO3)c(COCOC)c2)cc1.

What is the InChIKey of [2-(1-ethoxyethoxymethyl)-4-(4-isocyanophenoxy)phenyl]boronic acid;[2-(1-ethoxyethoxymethyl)-4-(4-isocyanophenoxy)phenyl]-dimethoxyborane;[2-(1-ethoxyethoxymethyl)-4-(4-isocyanophenoxy)phenyl]-di(propan-2-yloxy)borane;[2-(1-ethoxyethoxymethyl)-4-(4-isocyanophenoxy)phenyl]-methoxyborinic acid;2-[4-(4-isocyanophenoxy)-2-(methoxymethoxymethyl)phenyl]-5,5-dimethyl-1,3,2-dioxaborinane;2-[4-(4-isocyanophenoxy)-2-(methoxymethoxymethyl)phenyl]-1,3,2-dioxaborepane;2-[4-(4-isocyanophenoxy)-2-(methoxymethoxymethyl)phenyl]-1,3,2-dioxaborinane;2-[4-(4-isocyanophenoxy)-2-(methoxymethoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The InChIKey is HVNVPGLJPBOLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32BNO5.C22H26BNO5.C21H24BNO5.C20H22BNO5.C20H24BNO5.C19H20BNO5.C19H22BNO5.C18H20BNO5/c1-8-27-19(6)28-16-20-15-23(29-22-11-9-21(26-7)10-12-22)13-14-24(20)25(30-17(2)3)31-18(4)5;1-21(2)22(3,4)29-23(28-21)20-12-11-19(13-16(20)14-26-15-25-6)27-18-9-7-17(24-5)8-10-18;1-21(2)13-26-22(27-14-21)20-10-9-19(11-16(20)12-25-15-24-4)28-18-7-5-17(23-3)6-8-18;1-22-17-5-7-18(8-6-17)27-19-9-10-20(16(13-19)14-24-15-23-2)21-25-11-3-4-12-26-21;1-6-25-15(2)26-14-16-13-19(11-12-20(16)21(23-4)24-5)27-18-9-7-17(22-3)8-10-18;1-21-16-4-6-17(7-5-16)26-18-8-9-19(20-24-10-3-11-25-20)15(12-18)13-23-14-22-2;1-5-24-14(2)25-13-15-12-18(10-11-19(15)20(22)23-4)26-17-8-6-16(21-3)7-9-17;1-4-23-13(2)24-12-14-11-17(9-10-18(14)19(21)22)25-16-7-5-15(20-3)6-8-16/h9-15,17-19H,8,16H2,1-6H3;7-13H,14-15H2,1-4,6H3;5-11H,12-15H2,1-2,4H3;5-10,13H,3-4,11-12,14-15H2,2H3;7-13,15H,6,14H2,1-2,4-5H3;4-9,12H,3,10-11,13-14H2,2H3;6-12,14,22H,5,13H2,1-2,4H3;5-11,13,21-22H,4,12H2,1-2H3.

What are the key properties of [2-(1-ethoxyethoxymethyl)-4-(4-isocyanophenoxy)phenyl]boronic acid;[2-(1-ethoxyethoxymethyl)-4-(4-isocyanophenoxy)phenyl]-dimethoxyborane;[2-(1-ethoxyethoxymethyl)-4-(4-isocyanophenoxy)phenyl]-di(propan-2-yloxy)borane;[2-(1-ethoxyethoxymethyl)-4-(4-isocyanophenoxy)phenyl]-methoxyborinic acid;2-[4-(4-isocyanophenoxy)-2-(methoxymethoxymethyl)phenyl]-5,5-dimethyl-1,3,2-dioxaborinane;2-[4-(4-isocyanophenoxy)-2-(methoxymethoxymethyl)phenyl]-1,3,2-dioxaborepane;2-[4-(4-isocyanophenoxy)-2-(methoxymethoxymethyl)phenyl]-1,3,2-dioxaborinane;2-[4-(4-isocyanophenoxy)-2-(methoxymethoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

[2-(1-ethoxyethoxymethyl)-4-(4-isocyanophenoxy)phenyl]boronic acid;[2-(1-ethoxyethoxymethyl)-4-(4-isocyanophenoxy)phenyl]-dimethoxyborane;[2-(1-ethoxyethoxymethyl)-4-(4-isocyanophenoxy)phenyl]-di(propan-2-yloxy)borane;[2-(1-ethoxyethoxymethyl)-4-(4-isocyanophenoxy)phenyl]-methoxyborinic acid;2-[4-(4-isocyanophenoxy)-2-(methoxymethoxymethyl)phenyl]-5,5-dimethyl-1,3,2-dioxaborinane;2-[4-(4-isocyanophenoxy)-2-(methoxymethoxymethyl)phenyl]-1,3,2-dioxaborepane;2-[4-(4-isocyanophenoxy)-2-(methoxymethoxymethyl)phenyl]-1,3,2-dioxaborinane;2-[4-(4-isocyanophenoxy)-2-(methoxymethoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 2987.82 g/mol, XLogP of 30.58, 67 rotatable bonds, 3 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(1-ethoxyethoxymethyl)-4-(4-isocyanophenoxy)phenyl]boronic acid;[2-(1-ethoxyethoxymethyl)-4-(4-isocyanophenoxy)phenyl]-dimethoxyborane;[2-(1-ethoxyethoxymethyl)-4-(4-isocyanophenoxy)phenyl]-di(propan-2-yloxy)borane;[2-(1-ethoxyethoxymethyl)-4-(4-isocyanophenoxy)phenyl]-methoxyborinic acid;2-[4-(4-isocyanophenoxy)-2-(methoxymethoxymethyl)phenyl]-5,5-dimethyl-1,3,2-dioxaborinane;2-[4-(4-isocyanophenoxy)-2-(methoxymethoxymethyl)phenyl]-1,3,2-dioxaborepane;2-[4-(4-isocyanophenoxy)-2-(methoxymethoxymethyl)phenyl]-1,3,2-dioxaborinane;2-[4-(4-isocyanophenoxy)-2-(methoxymethoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 158600252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).