(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

IUPAC(6-benzyl-1-benzofuran-2-yl)boronic acid;1-[[4-(6-benzyl-1-benzofuran-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(-c3cc4ccc(Cc5ccccc5)cc4o3)c(F)c2)C1.OB(O)c1cc2ccc(Cc3ccccc3)cc2o1
InChIInChI=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
InChIKeyXVWHJZXDGZCMTI-UHFFFAOYSA-N
MW667.54 g/mol
LogP7.05
Rot. Bonds9

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 CID67396479
Molecular FormulaC41H35BFNO6
Molecular Weight667.54 g/mol
Exact Mass667.25
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
SMILESO=C(O)C1CN(Cc2ccc(-c3cc4ccc(Cc5ccccc5)cc4o3)c(F)c2)C1.OB(O)c1cc2ccc(Cc3ccccc3)cc2o1
InChIInChI=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
InChIKeyXVWHJZXDGZCMTI-UHFFFAOYSA-N
XLogP7.05
TPSA107.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.54
LogP ≤ 57.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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).