3-[3-[1,3-benzoxazol-2-yl-[2-(4-chlorophenoxy)ethyl]amino]propoxy]benzoic acid

C25H23ClN2O5 — CID 11612434

About 3-[3-[1,3-benzoxazol-2-yl-[2-(4-chlorophenoxy)ethyl]amino]propoxy]benzoic acid

3-[3-[1,3-benzoxazol-2-yl-[2-(4-chlorophenoxy)ethyl]amino]propoxy]benzoic acid (PubChem CID 11612434) has the molecular formula C25H23ClN2O5 and a molecular weight of 466.92 g/mol. Its IUPAC name is 3-[3-[1,3-benzoxazol-2-yl-[2-(4-chlorophenoxy)ethyl]amino]propoxy]benzoic acid.

Molecular Properties

• Compound Name: 3-[3-[1,3-benzoxazol-2-yl-[2-(4-chlorophenoxy)ethyl]amino]propoxy]benzoic acid
• PubChem CID: 11612434
• Molecular Formula: C25H23ClN2O5
• Molecular Weight: 466.92 g/mol
• Exact Mass: 466.13
• IUPAC Name: 3-[3-[1,3-benzoxazol-2-yl-[2-(4-chlorophenoxy)ethyl]amino]propoxy]benzoic acid
• SMILES: O=C(O)c1cccc(OCCCN(CCOc2ccc(Cl)cc2)c2nc3ccccc3o2)c1
• InChI: InChI=1S/C25H23ClN2O5/c26-19-9-11-20(12-10-19)32-16-14-28(25-27-22-7-1-2-8-23(22)33-25)13-4-15-31-21-6-3-5-18(17-21)24(29)30/h1-3,5-12,17H,4,13-16H2,(H,29,30)
• InChIKey: PCVOTJCOORGCHB-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 85.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.92
LogP ≤ 5	5.53
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 3-[3-[1,3-benzoxazol-2-yl-[2-(4-chlorophenoxy)ethyl]amino]propoxy]benzoic acid?

The IUPAC name of 3-[3-[1,3-benzoxazol-2-yl-[2-(4-chlorophenoxy)ethyl]amino]propoxy]benzoic acid (CID 11612434) is 3-[3-[1,3-benzoxazol-2-yl-[2-(4-chlorophenoxy)ethyl]amino]propoxy]benzoic acid.

What is the SMILES notation for 3-[3-[1,3-benzoxazol-2-yl-[2-(4-chlorophenoxy)ethyl]amino]propoxy]benzoic acid?

The canonical SMILES for 3-[3-[1,3-benzoxazol-2-yl-[2-(4-chlorophenoxy)ethyl]amino]propoxy]benzoic acid is O=C(O)c1cccc(OCCCN(CCOc2ccc(Cl)cc2)c2nc3ccccc3o2)c1.

What is the InChIKey of 3-[3-[1,3-benzoxazol-2-yl-[2-(4-chlorophenoxy)ethyl]amino]propoxy]benzoic acid?

The InChIKey is PCVOTJCOORGCHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O5/c26-19-9-11-20(12-10-19)32-16-14-28(25-27-22-7-1-2-8-23(22)33-25)13-4-15-31-21-6-3-5-18(17-21)24(29)30/h1-3,5-12,17H,4,13-16H2,(H,29,30).

What are the key properties of 3-[3-[1,3-benzoxazol-2-yl-[2-(4-chlorophenoxy)ethyl]amino]propoxy]benzoic acid?

3-[3-[1,3-benzoxazol-2-yl-[2-(4-chlorophenoxy)ethyl]amino]propoxy]benzoic acid has a molecular weight of 466.92 g/mol, XLogP of 5.53, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[1,3-benzoxazol-2-yl-[2-(4-chlorophenoxy)ethyl]amino]propoxy]benzoic acid is sourced from PubChem (CID 11612434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).