(6-benzyl-1-benzofuran-2-yl)boronic acid;1-[[4-(6-benzyl-1-benzofuran-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid

C41H35BFNO6 — CID 67396479

About (6-benzyl-1-benzofuran-2-yl)boronic acid;1-[[4-(6-benzyl-1-benzofuran-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid

(6-benzyl-1-benzofuran-2-yl)boronic acid;1-[[4-(6-benzyl-1-benzofuran-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 67396479) has the molecular formula C41H35BFNO6 and a molecular weight of 667.54 g/mol. Its IUPAC name is (6-benzyl-1-benzofuran-2-yl)boronic acid;1-[[4-(6-benzyl-1-benzofuran-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (6-benzyl-1-benzofuran-2-yl)boronic acid;1-[[4-(6-benzyl-1-benzofuran-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid
• PubChem CID: 67396479
• Molecular Formula: C41H35BFNO6
• Molecular Weight: 667.54 g/mol
• Exact Mass: 667.25
• IUPAC Name: (6-benzyl-1-benzofuran-2-yl)boronic acid;1-[[4-(6-benzyl-1-benzofuran-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid
• SMILES: O=C(O)C1CN(Cc2ccc(-c3cc4ccc(Cc5ccccc5)cc4o3)c(F)c2)C1.OB(O)c1cc2ccc(Cc3ccccc3)cc2o1
• InChI: InChI=1S/C26H22FNO3.C15H13BO3/c27-23-11-19(14-28-15-21(16-28)26(29)30)7-9-22(23)25-13-20-8-6-18(12-24(20)31-25)10-17-4-2-1-3-5-17;17-16(18)15-10-13-7-6-12(9-14(13)19-15)8-11-4-2-1-3-5-11/h1-9,11-13,21H,10,14-16H2,(H,29,30);1-7,9-10,17-18H,8H2
• InChIKey: XVWHJZXDGZCMTI-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 107.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.54
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6-benzyl-1-benzofuran-2-yl)boronic acid;1-[[4-(6-benzyl-1-benzofuran-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid?

The IUPAC name of (6-benzyl-1-benzofuran-2-yl)boronic acid;1-[[4-(6-benzyl-1-benzofuran-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid (CID 67396479) is (6-benzyl-1-benzofuran-2-yl)boronic acid;1-[[4-(6-benzyl-1-benzofuran-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid.

What is the SMILES notation for (6-benzyl-1-benzofuran-2-yl)boronic acid;1-[[4-(6-benzyl-1-benzofuran-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid?

The canonical SMILES for (6-benzyl-1-benzofuran-2-yl)boronic acid;1-[[4-(6-benzyl-1-benzofuran-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid is O=C(O)C1CN(Cc2ccc(-c3cc4ccc(Cc5ccccc5)cc4o3)c(F)c2)C1.OB(O)c1cc2ccc(Cc3ccccc3)cc2o1.

What is the InChIKey of (6-benzyl-1-benzofuran-2-yl)boronic acid;1-[[4-(6-benzyl-1-benzofuran-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid?

The InChIKey is XVWHJZXDGZCMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FNO3.C15H13BO3/c27-23-11-19(14-28-15-21(16-28)26(29)30)7-9-22(23)25-13-20-8-6-18(12-24(20)31-25)10-17-4-2-1-3-5-17;17-16(18)15-10-13-7-6-12(9-14(13)19-15)8-11-4-2-1-3-5-11/h1-9,11-13,21H,10,14-16H2,(H,29,30);1-7,9-10,17-18H,8H2.

What are the key properties of (6-benzyl-1-benzofuran-2-yl)boronic acid;1-[[4-(6-benzyl-1-benzofuran-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid?

(6-benzyl-1-benzofuran-2-yl)boronic acid;1-[[4-(6-benzyl-1-benzofuran-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 667.54 g/mol, XLogP of 7.05, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6-benzyl-1-benzofuran-2-yl)boronic acid;1-[[4-(6-benzyl-1-benzofuran-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 67396479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).