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

C27H25NO3 — CID 16737505

IUPAC1-[[4-[5-(2-phenylethyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(-c3cc4cc(CCc5ccccc5)ccc4o3)cc2)C1
InChIInChI=1S/C27H25NO3/c29-27(30)24-17-28(18-24)16-21-8-11-22(12-9-21)26-15-23-14-20(10-13-25(23)31-26)7-6-19-4-2-1-3-5-19/h1-5,8-15,24H,6-7,16-18H2,(H,29,30)
InChIKeyXYPTYXXFJCJHBW-UHFFFAOYSA-N
MW411.50 g/mol
LogP5.40
Rot. Bonds7

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

1-[[4-[5-(2-phenylethyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 16737505) has the molecular formula C27H25NO3 and a molecular weight of 411.50 g/mol. Its IUPAC name is 1-[[4-[5-(2-phenylethyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[5-(2-phenylethyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID16737505
Molecular FormulaC27H25NO3
Molecular Weight411.50 g/mol
Exact Mass411.18
IUPAC Name1-[[4-[5-(2-phenylethyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(-c3cc4cc(CCc5ccccc5)ccc4o3)cc2)C1
InChIInChI=1S/C27H25NO3/c29-27(30)24-17-28(18-24)16-21-8-11-22(12-9-21)26-15-23-14-20(10-13-25(23)31-26)7-6-19-4-2-1-3-5-19/h1-5,8-15,24H,6-7,16-18H2,(H,29,30)
InChIKeyXYPTYXXFJCJHBW-UHFFFAOYSA-N
XLogP5.40
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.50
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[[4-[5-(2-phenylethyl)-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-(2-phenylethyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-[5-(2-phenylethyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylic acid (CID 16737505) is 1-[[4-[5-(2-phenylethyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-[5-(2-phenylethyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-[5-(2-phenylethyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylic acid is O=C(O)C1CN(Cc2ccc(-c3cc4cc(CCc5ccccc5)ccc4o3)cc2)C1.
What is the InChIKey of 1-[[4-[5-(2-phenylethyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is XYPTYXXFJCJHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO3/c29-27(30)24-17-28(18-24)16-21-8-11-22(12-9-21)26-15-23-14-20(10-13-25(23)31-26)7-6-19-4-2-1-3-5-19/h1-5,8-15,24H,6-7,16-18H2,(H,29,30).
What are the key properties of 1-[[4-[5-(2-phenylethyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
1-[[4-[5-(2-phenylethyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 411.50 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[5-(2-phenylethyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 16737505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).