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

C25H21NO4 — CID 16737511

IUPAC1-[[4-(5-phenoxy-1-benzofuran-2-yl)phenyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(-c3cc4cc(Oc5ccccc5)ccc4o3)cc2)C1
InChIInChI=1S/C25H21NO4/c27-25(28)20-15-26(16-20)14-17-6-8-18(9-7-17)24-13-19-12-22(10-11-23(19)30-24)29-21-4-2-1-3-5-21/h1-13,20H,14-16H2,(H,27,28)
InChIKeyATEZIISWEVJKMP-UHFFFAOYSA-N
MW399.45 g/mol
LogP5.41
Rot. Bonds6

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

1-[[4-(5-phenoxy-1-benzofuran-2-yl)phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 16737511) has the molecular formula C25H21NO4 and a molecular weight of 399.45 g/mol. Its IUPAC name is 1-[[4-(5-phenoxy-1-benzofuran-2-yl)phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(5-phenoxy-1-benzofuran-2-yl)phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID16737511
Molecular FormulaC25H21NO4
Molecular Weight399.45 g/mol
Exact Mass399.15
IUPAC Name1-[[4-(5-phenoxy-1-benzofuran-2-yl)phenyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(-c3cc4cc(Oc5ccccc5)ccc4o3)cc2)C1
InChIInChI=1S/C25H21NO4/c27-25(28)20-15-26(16-20)14-17-6-8-18(9-7-17)24-13-19-12-22(10-11-23(19)30-24)29-21-4-2-1-3-5-21/h1-13,20H,14-16H2,(H,27,28)
InChIKeyATEZIISWEVJKMP-UHFFFAOYSA-N
XLogP5.41
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.45
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(5-phenoxy-1-benzofuran-2-yl)phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-(5-phenoxy-1-benzofuran-2-yl)phenyl]methyl]azetidine-3-carboxylic acid (CID 16737511) is 1-[[4-(5-phenoxy-1-benzofuran-2-yl)phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-(5-phenoxy-1-benzofuran-2-yl)phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-(5-phenoxy-1-benzofuran-2-yl)phenyl]methyl]azetidine-3-carboxylic acid is O=C(O)C1CN(Cc2ccc(-c3cc4cc(Oc5ccccc5)ccc4o3)cc2)C1.
What is the InChIKey of 1-[[4-(5-phenoxy-1-benzofuran-2-yl)phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is ATEZIISWEVJKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO4/c27-25(28)20-15-26(16-20)14-17-6-8-18(9-7-17)24-13-19-12-22(10-11-23(19)30-24)29-21-4-2-1-3-5-21/h1-13,20H,14-16H2,(H,27,28).
What are the key properties of 1-[[4-(5-phenoxy-1-benzofuran-2-yl)phenyl]methyl]azetidine-3-carboxylic acid?
1-[[4-(5-phenoxy-1-benzofuran-2-yl)phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 399.45 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(5-phenoxy-1-benzofuran-2-yl)phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 16737511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).