[2-(chloromethyl)-4-(4-isocyanophenoxy)phenyl]boronic acid;1-hydroxy-5-(4-isocyanophenoxy)-3H-2,1-benzoxaborole

C28H21B2ClN2O6 — CID 158117231

About [2-(chloromethyl)-4-(4-isocyanophenoxy)phenyl]boronic acid;1-hydroxy-5-(4-isocyanophenoxy)-3H-2,1-benzoxaborole

[2-(chloromethyl)-4-(4-isocyanophenoxy)phenyl]boronic acid;1-hydroxy-5-(4-isocyanophenoxy)-3H-2,1-benzoxaborole (PubChem CID 158117231) has the molecular formula C28H21B2ClN2O6 and a molecular weight of 538.56 g/mol. Its IUPAC name is [2-(chloromethyl)-4-(4-isocyanophenoxy)phenyl]boronic acid;1-hydroxy-5-(4-isocyanophenoxy)-3H-2,1-benzoxaborole.

Molecular Properties

• Compound Name: [2-(chloromethyl)-4-(4-isocyanophenoxy)phenyl]boronic acid;1-hydroxy-5-(4-isocyanophenoxy)-3H-2,1-benzoxaborole
• PubChem CID: 158117231
• Molecular Formula: C28H21B2ClN2O6
• Molecular Weight: 538.56 g/mol
• Exact Mass: 538.13
• IUPAC Name: [2-(chloromethyl)-4-(4-isocyanophenoxy)phenyl]boronic acid;1-hydroxy-5-(4-isocyanophenoxy)-3H-2,1-benzoxaborole
• SMILES: [C-]#[N+]c1ccc(Oc2ccc(B(O)O)c(CCl)c2)cc1.[C-]#[N+]c1ccc(Oc2ccc3c(c2)COB3O)cc1
• InChI: InChI=1S/C14H11BClNO3.C14H10BNO3/c1-17-11-2-4-12(5-3-11)20-13-6-7-14(15(18)19)10(8-13)9-16;1-16-11-2-4-12(5-3-11)19-13-6-7-14-10(8-13)9-18-15(14)17/h2-8,18-19H,9H2;2-8,17H,9H2
• InChIKey: FRDVQEVYSGSSHO-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 97.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.56
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(chloromethyl)-4-(4-isocyanophenoxy)phenyl]boronic acid;1-hydroxy-5-(4-isocyanophenoxy)-3H-2,1-benzoxaborole?

The IUPAC name of [2-(chloromethyl)-4-(4-isocyanophenoxy)phenyl]boronic acid;1-hydroxy-5-(4-isocyanophenoxy)-3H-2,1-benzoxaborole (CID 158117231) is [2-(chloromethyl)-4-(4-isocyanophenoxy)phenyl]boronic acid;1-hydroxy-5-(4-isocyanophenoxy)-3H-2,1-benzoxaborole.

What is the SMILES notation for [2-(chloromethyl)-4-(4-isocyanophenoxy)phenyl]boronic acid;1-hydroxy-5-(4-isocyanophenoxy)-3H-2,1-benzoxaborole?

The canonical SMILES for [2-(chloromethyl)-4-(4-isocyanophenoxy)phenyl]boronic acid;1-hydroxy-5-(4-isocyanophenoxy)-3H-2,1-benzoxaborole is [C-]#[N+]c1ccc(Oc2ccc(B(O)O)c(CCl)c2)cc1.[C-]#[N+]c1ccc(Oc2ccc3c(c2)COB3O)cc1.

What is the InChIKey of [2-(chloromethyl)-4-(4-isocyanophenoxy)phenyl]boronic acid;1-hydroxy-5-(4-isocyanophenoxy)-3H-2,1-benzoxaborole?

The InChIKey is FRDVQEVYSGSSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BClNO3.C14H10BNO3/c1-17-11-2-4-12(5-3-11)20-13-6-7-14(15(18)19)10(8-13)9-16;1-16-11-2-4-12(5-3-11)19-13-6-7-14-10(8-13)9-18-15(14)17/h2-8,18-19H,9H2;2-8,17H,9H2.

What are the key properties of [2-(chloromethyl)-4-(4-isocyanophenoxy)phenyl]boronic acid;1-hydroxy-5-(4-isocyanophenoxy)-3H-2,1-benzoxaborole?

[2-(chloromethyl)-4-(4-isocyanophenoxy)phenyl]boronic acid;1-hydroxy-5-(4-isocyanophenoxy)-3H-2,1-benzoxaborole has a molecular weight of 538.56 g/mol, XLogP of 4.70, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(chloromethyl)-4-(4-isocyanophenoxy)phenyl]boronic acid;1-hydroxy-5-(4-isocyanophenoxy)-3H-2,1-benzoxaborole is sourced from PubChem (CID 158117231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).