2-[3-[[1,3-benzoxazol-2-yl-[3-(4-fluorophenoxy)propyl]amino]methyl]phenoxy]butanoic acid

C27H27FN2O5 — CID 11236923

About 2-[3-[[1,3-benzoxazol-2-yl-[3-(4-fluorophenoxy)propyl]amino]methyl]phenoxy]butanoic acid

2-[3-[[1,3-benzoxazol-2-yl-[3-(4-fluorophenoxy)propyl]amino]methyl]phenoxy]butanoic acid (PubChem CID 11236923) has the molecular formula C27H27FN2O5 and a molecular weight of 478.52 g/mol. Its IUPAC name is 2-[3-[[1,3-benzoxazol-2-yl-[3-(4-fluorophenoxy)propyl]amino]methyl]phenoxy]butanoic acid.

Molecular Properties

• Compound Name: 2-[3-[[1,3-benzoxazol-2-yl-[3-(4-fluorophenoxy)propyl]amino]methyl]phenoxy]butanoic acid
• PubChem CID: 11236923
• Molecular Formula: C27H27FN2O5
• Molecular Weight: 478.52 g/mol
• Exact Mass: 478.19
• IUPAC Name: 2-[3-[[1,3-benzoxazol-2-yl-[3-(4-fluorophenoxy)propyl]amino]methyl]phenoxy]butanoic acid
• SMILES: CCC(Oc1cccc(CN(CCCOc2ccc(F)cc2)c2nc3ccccc3o2)c1)C(=O)O
• InChI: InChI=1S/C27H27FN2O5/c1-2-24(26(31)32)34-22-8-5-7-19(17-22)18-30(27-29-23-9-3-4-10-25(23)35-27)15-6-16-33-21-13-11-20(28)12-14-21/h3-5,7-14,17,24H,2,6,15-16,18H2,1H3,(H,31,32)
• InChIKey: FEIXPYZPYIUNRN-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 85.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.52
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[1,3-benzoxazol-2-yl-[3-(4-fluorophenoxy)propyl]amino]methyl]phenoxy]butanoic acid?

The IUPAC name of 2-[3-[[1,3-benzoxazol-2-yl-[3-(4-fluorophenoxy)propyl]amino]methyl]phenoxy]butanoic acid (CID 11236923) is 2-[3-[[1,3-benzoxazol-2-yl-[3-(4-fluorophenoxy)propyl]amino]methyl]phenoxy]butanoic acid.

What is the SMILES notation for 2-[3-[[1,3-benzoxazol-2-yl-[3-(4-fluorophenoxy)propyl]amino]methyl]phenoxy]butanoic acid?

The canonical SMILES for 2-[3-[[1,3-benzoxazol-2-yl-[3-(4-fluorophenoxy)propyl]amino]methyl]phenoxy]butanoic acid is CCC(Oc1cccc(CN(CCCOc2ccc(F)cc2)c2nc3ccccc3o2)c1)C(=O)O.

What is the InChIKey of 2-[3-[[1,3-benzoxazol-2-yl-[3-(4-fluorophenoxy)propyl]amino]methyl]phenoxy]butanoic acid?

The InChIKey is FEIXPYZPYIUNRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN2O5/c1-2-24(26(31)32)34-22-8-5-7-19(17-22)18-30(27-29-23-9-3-4-10-25(23)35-27)15-6-16-33-21-13-11-20(28)12-14-21/h3-5,7-14,17,24H,2,6,15-16,18H2,1H3,(H,31,32).

What are the key properties of 2-[3-[[1,3-benzoxazol-2-yl-[3-(4-fluorophenoxy)propyl]amino]methyl]phenoxy]butanoic acid?

2-[3-[[1,3-benzoxazol-2-yl-[3-(4-fluorophenoxy)propyl]amino]methyl]phenoxy]butanoic acid has a molecular weight of 478.52 g/mol, XLogP of 5.68, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[1,3-benzoxazol-2-yl-[3-(4-fluorophenoxy)propyl]amino]methyl]phenoxy]butanoic acid is sourced from PubChem (CID 11236923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).