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

C28H24FNO3 — CID 44537852

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

1-[[3-fluoro-4-[5-(1-phenylcyclopropyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 44537852) has the molecular formula C28H24FNO3 and a molecular weight of 441.50 g/mol. Its IUPAC name is 1-[[3-fluoro-4-[5-(1-phenylcyclopropyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[3-fluoro-4-[5-(1-phenylcyclopropyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
• PubChem CID: 44537852
• Molecular Formula: C28H24FNO3
• Molecular Weight: 441.50 g/mol
• Exact Mass: 441.17
• IUPAC Name: 1-[[3-fluoro-4-[5-(1-phenylcyclopropyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
• SMILES: O=C(O)C1CN(Cc2ccc(-c3cc4cc(C5(c6ccccc6)CC5)ccc4o3)c(F)c2)C1
• InChI: InChI=1S/C28H24FNO3/c29-24-12-18(15-30-16-20(17-30)27(31)32)6-8-23(24)26-14-19-13-22(7-9-25(19)33-26)28(10-11-28)21-4-2-1-3-5-21/h1-9,12-14,20H,10-11,15-17H2,(H,31,32)
• InChIKey: HCYSJUNQJPSLEN-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 53.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.50
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[[3-fluoro-4-[5-(1-phenylcyclopropyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?

The IUPAC name of 1-[[3-fluoro-4-[5-(1-phenylcyclopropyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylic acid (CID 44537852) is 1-[[3-fluoro-4-[5-(1-phenylcyclopropyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylic acid.

What is the SMILES notation for 1-[[3-fluoro-4-[5-(1-phenylcyclopropyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?

The canonical SMILES for 1-[[3-fluoro-4-[5-(1-phenylcyclopropyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylic acid is O=C(O)C1CN(Cc2ccc(-c3cc4cc(C5(c6ccccc6)CC5)ccc4o3)c(F)c2)C1.

What is the InChIKey of 1-[[3-fluoro-4-[5-(1-phenylcyclopropyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?

The InChIKey is HCYSJUNQJPSLEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FNO3/c29-24-12-18(15-30-16-20(17-30)27(31)32)6-8-23(24)26-14-19-13-22(7-9-25(19)33-26)28(10-11-28)21-4-2-1-3-5-21/h1-9,12-14,20H,10-11,15-17H2,(H,31,32).

What are the key properties of 1-[[3-fluoro-4-[5-(1-phenylcyclopropyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?

1-[[3-fluoro-4-[5-(1-phenylcyclopropyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 441.50 g/mol, XLogP of 5.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-fluoro-4-[5-(1-phenylcyclopropyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 44537852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).