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

C156H194B7N7O35 — CID 157397893

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

2-[2-(1-ethoxyethoxymethyl)-4-(4-isocyanophenoxy)phenyl]-5,5-dimethyl-1,3,2-dioxaborinane;2-[2-(1-ethoxyethoxymethyl)-4-(4-isocyanophenoxy)phenyl]-1,3,2-dioxaborepane;[4-(4-isocyanophenoxy)-2-(oxan-2-yloxymethyl)phenyl]boronic acid;[4-(4-isocyanophenoxy)-2-(oxan-2-yloxymethyl)phenyl]-dimethoxyborane;2-[4-(4-isocyanophenoxy)-2-(oxan-2-yloxymethyl)phenyl]-1,3,2-dioxaborolane;[4-(4-isocyanophenoxy)-2-(oxan-2-yloxymethyl)phenyl]-di(propan-2-yloxy)borane;[4-(4-isocyanophenoxy)-2-(oxan-2-yloxymethyl)phenyl]-methoxyborinic acid;methane (PubChem CID 157397893) has the molecular formula C156H194B7N7O35 and a molecular weight of 2802.97 g/mol. Its IUPAC name is 2-[2-(1-ethoxyethoxymethyl)-4-(4-isocyanophenoxy)phenyl]-5,5-dimethyl-1,3,2-dioxaborinane;2-[2-(1-ethoxyethoxymethyl)-4-(4-isocyanophenoxy)phenyl]-1,3,2-dioxaborepane;[4-(4-isocyanophenoxy)-2-(oxan-2-yloxymethyl)phenyl]boronic acid;[4-(4-isocyanophenoxy)-2-(oxan-2-yloxymethyl)phenyl]-dimethoxyborane;2-[4-(4-isocyanophenoxy)-2-(oxan-2-yloxymethyl)phenyl]-1,3,2-dioxaborolane;[4-(4-isocyanophenoxy)-2-(oxan-2-yloxymethyl)phenyl]-di(propan-2-yloxy)borane;[4-(4-isocyanophenoxy)-2-(oxan-2-yloxymethyl)phenyl]-methoxyborinic acid;methane.

Molecular Properties

• Compound Name: 2-[2-(1-ethoxyethoxymethyl)-4-(4-isocyanophenoxy)phenyl]-5,5-dimethyl-1,3,2-dioxaborinane;2-[2-(1-ethoxyethoxymethyl)-4-(4-isocyanophenoxy)phenyl]-1,3,2-dioxaborepane;[4-(4-isocyanophenoxy)-2-(oxan-2-yloxymethyl)phenyl]boronic acid;[4-(4-isocyanophenoxy)-2-(oxan-2-yloxymethyl)phenyl]-dimethoxyborane;2-[4-(4-isocyanophenoxy)-2-(oxan-2-yloxymethyl)phenyl]-1,3,2-dioxaborolane;[4-(4-isocyanophenoxy)-2-(oxan-2-yloxymethyl)phenyl]-di(propan-2-yloxy)borane;[4-(4-isocyanophenoxy)-2-(oxan-2-yloxymethyl)phenyl]-methoxyborinic acid;methane
• PubChem CID: 157397893
• Molecular Formula: C156H194B7N7O35
• Molecular Weight: 2802.97 g/mol
• Exact Mass: 2802.43
• IUPAC Name: 2-[2-(1-ethoxyethoxymethyl)-4-(4-isocyanophenoxy)phenyl]-5,5-dimethyl-1,3,2-dioxaborinane;2-[2-(1-ethoxyethoxymethyl)-4-(4-isocyanophenoxy)phenyl]-1,3,2-dioxaborepane;[4-(4-isocyanophenoxy)-2-(oxan-2-yloxymethyl)phenyl]boronic acid;[4-(4-isocyanophenoxy)-2-(oxan-2-yloxymethyl)phenyl]-dimethoxyborane;2-[4-(4-isocyanophenoxy)-2-(oxan-2-yloxymethyl)phenyl]-1,3,2-dioxaborolane;[4-(4-isocyanophenoxy)-2-(oxan-2-yloxymethyl)phenyl]-di(propan-2-yloxy)borane;[4-(4-isocyanophenoxy)-2-(oxan-2-yloxymethyl)phenyl]-methoxyborinic acid;methane
• SMILES: C.C.C.C.C.[C-]#[N+]c1ccc(Oc2ccc(B(O)O)c(COC3CCCCO3)c2)cc1.[C-]#[N+]c1ccc(Oc2ccc(B(O)OC)c(COC3CCCCO3)c2)cc1.[C-]#[N+]c1ccc(Oc2ccc(B(OC(C)C)OC(C)C)c(COC3CCCCO3)c2)cc1.[C-]#[N+]c1ccc(Oc2ccc(B(OC)OC)c(COC3CCCCO3)c2)cc1.[C-]#[N+]c1ccc(Oc2ccc(B3OCC(C)(C)CO3)c(COC(C)OCC)c2)cc1.[C-]#[N+]c1ccc(Oc2ccc(B3OCCCCO3)c(COC(C)OCC)c2)cc1.[C-]#[N+]c1ccc(Oc2ccc(B3OCCO3)c(COC3CCCCO3)c2)cc1
• InChI: InChI=1S/C25H32BNO5.C23H28BNO5.C22H26BNO5.C21H22BNO5.C21H24BNO5.C20H22BNO5.C19H20BNO5.5CH4/c1-18(2)31-26(32-19(3)4)24-14-13-23(30-22-11-9-21(27-5)10-12-22)16-20(24)17-29-25-8-6-7-15-28-25;1-6-26-17(2)27-14-18-13-21(30-20-9-7-19(25-5)8-10-20)11-12-22(18)24-28-15-23(3,4)16-29-24;1-4-25-17(2)26-16-18-15-21(29-20-9-7-19(24-3)8-10-20)11-12-22(18)23-27-13-5-6-14-28-23;1-23-17-5-7-18(8-6-17)28-19-9-10-20(22-26-12-13-27-22)16(14-19)15-25-21-4-2-3-11-24-21;1-23-17-7-9-18(10-8-17)28-19-11-12-20(22(24-2)25-3)16(14-19)15-27-21-6-4-5-13-26-21;1-22-16-6-8-17(9-7-16)27-18-10-11-19(21(23)24-2)15(13-18)14-26-20-5-3-4-12-25-20;1-21-15-5-7-16(8-6-15)26-17-9-10-18(20(22)23)14(12-17)13-25-19-4-2-3-11-24-19;;;;;/h9-14,16,18-19,25H,6-8,15,17H2,1-4H3;7-13,17H,6,14-16H2,1-4H3;7-12,15,17H,4-6,13-14,16H2,1-2H3;5-10,14,21H,2-4,11-13,15H2;7-12,14,21H,4-6,13,15H2,2-3H3;6-11,13,20,23H,3-5,12,14H2,2H3;5-10,12,19,22-23H,2-4,11,13H2;5*1H4
• InChIKey: BMUHPIGCKADTFI-UHFFFAOYSA-N
• XLogP: 31.98
• TPSA: 386.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 35
• Rotatable Bonds: 53
• Heavy Atoms: 205
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2802.97
LogP ≤ 5	31.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'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-[2-(1-ethoxyethoxymethyl)-4-(4-isocyanophenoxy)phenyl]-5,5-dimethyl-1,3,2-dioxaborinane;2-[2-(1-ethoxyethoxymethyl)-4-(4-isocyanophenoxy)phenyl]-1,3,2-dioxaborepane;[4-(4-isocyanophenoxy)-2-(oxan-2-yloxymethyl)phenyl]boronic acid;[4-(4-isocyanophenoxy)-2-(oxan-2-yloxymethyl)phenyl]-dimethoxyborane;2-[4-(4-isocyanophenoxy)-2-(oxan-2-yloxymethyl)phenyl]-1,3,2-dioxaborolane;[4-(4-isocyanophenoxy)-2-(oxan-2-yloxymethyl)phenyl]-di(propan-2-yloxy)borane;[4-(4-isocyanophenoxy)-2-(oxan-2-yloxymethyl)phenyl]-methoxyborinic acid;methane?

The IUPAC name of 2-[2-(1-ethoxyethoxymethyl)-4-(4-isocyanophenoxy)phenyl]-5,5-dimethyl-1,3,2-dioxaborinane;2-[2-(1-ethoxyethoxymethyl)-4-(4-isocyanophenoxy)phenyl]-1,3,2-dioxaborepane;[4-(4-isocyanophenoxy)-2-(oxan-2-yloxymethyl)phenyl]boronic acid;[4-(4-isocyanophenoxy)-2-(oxan-2-yloxymethyl)phenyl]-dimethoxyborane;2-[4-(4-isocyanophenoxy)-2-(oxan-2-yloxymethyl)phenyl]-1,3,2-dioxaborolane;[4-(4-isocyanophenoxy)-2-(oxan-2-yloxymethyl)phenyl]-di(propan-2-yloxy)borane;[4-(4-isocyanophenoxy)-2-(oxan-2-yloxymethyl)phenyl]-methoxyborinic acid;methane (CID 157397893) is 2-[2-(1-ethoxyethoxymethyl)-4-(4-isocyanophenoxy)phenyl]-5,5-dimethyl-1,3,2-dioxaborinane;2-[2-(1-ethoxyethoxymethyl)-4-(4-isocyanophenoxy)phenyl]-1,3,2-dioxaborepane;[4-(4-isocyanophenoxy)-2-(oxan-2-yloxymethyl)phenyl]boronic acid;[4-(4-isocyanophenoxy)-2-(oxan-2-yloxymethyl)phenyl]-dimethoxyborane;2-[4-(4-isocyanophenoxy)-2-(oxan-2-yloxymethyl)phenyl]-1,3,2-dioxaborolane;[4-(4-isocyanophenoxy)-2-(oxan-2-yloxymethyl)phenyl]-di(propan-2-yloxy)borane;[4-(4-isocyanophenoxy)-2-(oxan-2-yloxymethyl)phenyl]-methoxyborinic acid;methane.

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

The canonical SMILES for 2-[2-(1-ethoxyethoxymethyl)-4-(4-isocyanophenoxy)phenyl]-5,5-dimethyl-1,3,2-dioxaborinane;2-[2-(1-ethoxyethoxymethyl)-4-(4-isocyanophenoxy)phenyl]-1,3,2-dioxaborepane;[4-(4-isocyanophenoxy)-2-(oxan-2-yloxymethyl)phenyl]boronic acid;[4-(4-isocyanophenoxy)-2-(oxan-2-yloxymethyl)phenyl]-dimethoxyborane;2-[4-(4-isocyanophenoxy)-2-(oxan-2-yloxymethyl)phenyl]-1,3,2-dioxaborolane;[4-(4-isocyanophenoxy)-2-(oxan-2-yloxymethyl)phenyl]-di(propan-2-yloxy)borane;[4-(4-isocyanophenoxy)-2-(oxan-2-yloxymethyl)phenyl]-methoxyborinic acid;methane is C.C.C.C.C.[C-]#[N+]c1ccc(Oc2ccc(B(O)O)c(COC3CCCCO3)c2)cc1.[C-]#[N+]c1ccc(Oc2ccc(B(O)OC)c(COC3CCCCO3)c2)cc1.[C-]#[N+]c1ccc(Oc2ccc(B(OC(C)C)OC(C)C)c(COC3CCCCO3)c2)cc1.[C-]#[N+]c1ccc(Oc2ccc(B(OC)OC)c(COC3CCCCO3)c2)cc1.[C-]#[N+]c1ccc(Oc2ccc(B3OCC(C)(C)CO3)c(COC(C)OCC)c2)cc1.[C-]#[N+]c1ccc(Oc2ccc(B3OCCCCO3)c(COC(C)OCC)c2)cc1.[C-]#[N+]c1ccc(Oc2ccc(B3OCCO3)c(COC3CCCCO3)c2)cc1.

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

The InChIKey is BMUHPIGCKADTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32BNO5.C23H28BNO5.C22H26BNO5.C21H22BNO5.C21H24BNO5.C20H22BNO5.C19H20BNO5.5CH4/c1-18(2)31-26(32-19(3)4)24-14-13-23(30-22-11-9-21(27-5)10-12-22)16-20(24)17-29-25-8-6-7-15-28-25;1-6-26-17(2)27-14-18-13-21(30-20-9-7-19(25-5)8-10-20)11-12-22(18)24-28-15-23(3,4)16-29-24;1-4-25-17(2)26-16-18-15-21(29-20-9-7-19(24-3)8-10-20)11-12-22(18)23-27-13-5-6-14-28-23;1-23-17-5-7-18(8-6-17)28-19-9-10-20(22-26-12-13-27-22)16(14-19)15-25-21-4-2-3-11-24-21;1-23-17-7-9-18(10-8-17)28-19-11-12-20(22(24-2)25-3)16(14-19)15-27-21-6-4-5-13-26-21;1-22-16-6-8-17(9-7-16)27-18-10-11-19(21(23)24-2)15(13-18)14-26-20-5-3-4-12-25-20;1-21-15-5-7-16(8-6-15)26-17-9-10-18(20(22)23)14(12-17)13-25-19-4-2-3-11-24-19;;;;;/h9-14,16,18-19,25H,6-8,15,17H2,1-4H3;7-13,17H,6,14-16H2,1-4H3;7-12,15,17H,4-6,13-14,16H2,1-2H3;5-10,14,21H,2-4,11-13,15H2;7-12,14,21H,4-6,13,15H2,2-3H3;6-11,13,20,23H,3-5,12,14H2,2H3;5-10,12,19,22-23H,2-4,11,13H2;5*1H4.

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

2-[2-(1-ethoxyethoxymethyl)-4-(4-isocyanophenoxy)phenyl]-5,5-dimethyl-1,3,2-dioxaborinane;2-[2-(1-ethoxyethoxymethyl)-4-(4-isocyanophenoxy)phenyl]-1,3,2-dioxaborepane;[4-(4-isocyanophenoxy)-2-(oxan-2-yloxymethyl)phenyl]boronic acid;[4-(4-isocyanophenoxy)-2-(oxan-2-yloxymethyl)phenyl]-dimethoxyborane;2-[4-(4-isocyanophenoxy)-2-(oxan-2-yloxymethyl)phenyl]-1,3,2-dioxaborolane;[4-(4-isocyanophenoxy)-2-(oxan-2-yloxymethyl)phenyl]-di(propan-2-yloxy)borane;[4-(4-isocyanophenoxy)-2-(oxan-2-yloxymethyl)phenyl]-methoxyborinic acid;methane has a molecular weight of 2802.97 g/mol, XLogP of 31.98, 53 rotatable bonds, 3 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(1-ethoxyethoxymethyl)-4-(4-isocyanophenoxy)phenyl]-5,5-dimethyl-1,3,2-dioxaborinane;2-[2-(1-ethoxyethoxymethyl)-4-(4-isocyanophenoxy)phenyl]-1,3,2-dioxaborepane;[4-(4-isocyanophenoxy)-2-(oxan-2-yloxymethyl)phenyl]boronic acid;[4-(4-isocyanophenoxy)-2-(oxan-2-yloxymethyl)phenyl]-dimethoxyborane;2-[4-(4-isocyanophenoxy)-2-(oxan-2-yloxymethyl)phenyl]-1,3,2-dioxaborolane;[4-(4-isocyanophenoxy)-2-(oxan-2-yloxymethyl)phenyl]-di(propan-2-yloxy)borane;[4-(4-isocyanophenoxy)-2-(oxan-2-yloxymethyl)phenyl]-methoxyborinic acid;methane is sourced from PubChem (CID 157397893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).