1-[[4-(5-benzyl-1-benzofuran-2-yl)phenyl]methyl]azetidine-3-carboxylic acid

C26H23NO3 — CID 16737668

IUPAC1-[[4-(5-benzyl-1-benzofuran-2-yl)phenyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(-c3cc4cc(Cc5ccccc5)ccc4o3)cc2)C1
InChIInChI=1S/C26H23NO3/c28-26(29)23-16-27(17-23)15-19-6-9-21(10-7-19)25-14-22-13-20(8-11-24(22)30-25)12-18-4-2-1-3-5-18/h1-11,13-14,23H,12,15-17H2,(H,28,29)
InChIKeyHYYWPUUKZDQUNM-UHFFFAOYSA-N
MW397.47 g/mol
LogP5.21
Rot. Bonds6

About 1-[[4-(5-benzyl-1-benzofuran-2-yl)phenyl]methyl]azetidine-3-carboxylic acid

1-[[4-(5-benzyl-1-benzofuran-2-yl)phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 16737668) has the molecular formula C26H23NO3 and a molecular weight of 397.47 g/mol. Its IUPAC name is 1-[[4-(5-benzyl-1-benzofuran-2-yl)phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(5-benzyl-1-benzofuran-2-yl)phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID16737668
Molecular FormulaC26H23NO3
Molecular Weight397.47 g/mol
Exact Mass397.17
IUPAC Name1-[[4-(5-benzyl-1-benzofuran-2-yl)phenyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(-c3cc4cc(Cc5ccccc5)ccc4o3)cc2)C1
InChIInChI=1S/C26H23NO3/c28-26(29)23-16-27(17-23)15-19-6-9-21(10-7-19)25-14-22-13-20(8-11-24(22)30-25)12-18-4-2-1-3-5-18/h1-11,13-14,23H,12,15-17H2,(H,28,29)
InChIKeyHYYWPUUKZDQUNM-UHFFFAOYSA-N
XLogP5.21
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.47
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[[4-(5-benzyl-1-benzofuran-2-yl)phenyl]methyl]azetidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(5-benzyl-1-benzofuran-2-yl)phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-(5-benzyl-1-benzofuran-2-yl)phenyl]methyl]azetidine-3-carboxylic acid (CID 16737668) is 1-[[4-(5-benzyl-1-benzofuran-2-yl)phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-(5-benzyl-1-benzofuran-2-yl)phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-(5-benzyl-1-benzofuran-2-yl)phenyl]methyl]azetidine-3-carboxylic acid is O=C(O)C1CN(Cc2ccc(-c3cc4cc(Cc5ccccc5)ccc4o3)cc2)C1.
What is the InChIKey of 1-[[4-(5-benzyl-1-benzofuran-2-yl)phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is HYYWPUUKZDQUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO3/c28-26(29)23-16-27(17-23)15-19-6-9-21(10-7-19)25-14-22-13-20(8-11-24(22)30-25)12-18-4-2-1-3-5-18/h1-11,13-14,23H,12,15-17H2,(H,28,29).
What are the key properties of 1-[[4-(5-benzyl-1-benzofuran-2-yl)phenyl]methyl]azetidine-3-carboxylic acid?
1-[[4-(5-benzyl-1-benzofuran-2-yl)phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 397.47 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(5-benzyl-1-benzofuran-2-yl)phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 16737668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).