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

C26H22FNO3 — CID 16737507

IUPAC1-[[4-(5-benzyl-1-benzofuran-2-yl)-2-fluorophenyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(-c3cc4cc(Cc5ccccc5)ccc4o3)cc2F)C1
InChIInChI=1S/C26H22FNO3/c27-23-12-19(7-8-20(23)14-28-15-22(16-28)26(29)30)25-13-21-11-18(6-9-24(21)31-25)10-17-4-2-1-3-5-17/h1-9,11-13,22H,10,14-16H2,(H,29,30)
InChIKeyJJMVINKJGKZWGA-UHFFFAOYSA-N
MW415.46 g/mol
LogP5.35
Rot. Bonds6

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

1-[[4-(5-benzyl-1-benzofuran-2-yl)-2-fluorophenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 16737507) has the molecular formula C26H22FNO3 and a molecular weight of 415.46 g/mol. Its IUPAC name is 1-[[4-(5-benzyl-1-benzofuran-2-yl)-2-fluorophenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(5-benzyl-1-benzofuran-2-yl)-2-fluorophenyl]methyl]azetidine-3-carboxylic acid
PubChem CID16737507
Molecular FormulaC26H22FNO3
Molecular Weight415.46 g/mol
Exact Mass415.16
IUPAC Name1-[[4-(5-benzyl-1-benzofuran-2-yl)-2-fluorophenyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(-c3cc4cc(Cc5ccccc5)ccc4o3)cc2F)C1
InChIInChI=1S/C26H22FNO3/c27-23-12-19(7-8-20(23)14-28-15-22(16-28)26(29)30)25-13-21-11-18(6-9-24(21)31-25)10-17-4-2-1-3-5-17/h1-9,11-13,22H,10,14-16H2,(H,29,30)
InChIKeyJJMVINKJGKZWGA-UHFFFAOYSA-N
XLogP5.35
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.46
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(5-benzyl-1-benzofuran-2-yl)-2-fluorophenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-(5-benzyl-1-benzofuran-2-yl)-2-fluorophenyl]methyl]azetidine-3-carboxylic acid (CID 16737507) is 1-[[4-(5-benzyl-1-benzofuran-2-yl)-2-fluorophenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-(5-benzyl-1-benzofuran-2-yl)-2-fluorophenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-(5-benzyl-1-benzofuran-2-yl)-2-fluorophenyl]methyl]azetidine-3-carboxylic acid is O=C(O)C1CN(Cc2ccc(-c3cc4cc(Cc5ccccc5)ccc4o3)cc2F)C1.
What is the InChIKey of 1-[[4-(5-benzyl-1-benzofuran-2-yl)-2-fluorophenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is JJMVINKJGKZWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FNO3/c27-23-12-19(7-8-20(23)14-28-15-22(16-28)26(29)30)25-13-21-11-18(6-9-24(21)31-25)10-17-4-2-1-3-5-17/h1-9,11-13,22H,10,14-16H2,(H,29,30).
What are the key properties of 1-[[4-(5-benzyl-1-benzofuran-2-yl)-2-fluorophenyl]methyl]azetidine-3-carboxylic acid?
1-[[4-(5-benzyl-1-benzofuran-2-yl)-2-fluorophenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 415.46 g/mol, XLogP of 5.35, 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)-2-fluorophenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 16737507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).