2-[4-[2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]ethoxy]-2-propan-2-ylphenyl]acetic acid

C25H24ClN3O4 — CID 11662712

About 2-[4-[2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]ethoxy]-2-propan-2-ylphenyl]acetic acid

2-[4-[2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]ethoxy]-2-propan-2-ylphenyl]acetic acid (PubChem CID 11662712) has the molecular formula C25H24ClN3O4 and a molecular weight of 465.94 g/mol. Its IUPAC name is 2-[4-[2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]ethoxy]-2-propan-2-ylphenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]ethoxy]-2-propan-2-ylphenyl]acetic acid
• PubChem CID: 11662712
• Molecular Formula: C25H24ClN3O4
• Molecular Weight: 465.94 g/mol
• Exact Mass: 465.15
• IUPAC Name: 2-[4-[2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]ethoxy]-2-propan-2-ylphenyl]acetic acid
• SMILES: CC(C)c1cc(OCCOc2ccc(Cl)cc2-n2nc3ccccc3n2)ccc1CC(=O)O
• InChI: InChI=1S/C25H24ClN3O4/c1-16(2)20-15-19(9-7-17(20)13-25(30)31)32-11-12-33-24-10-8-18(26)14-23(24)29-27-21-5-3-4-6-22(21)28-29/h3-10,14-16H,11-13H2,1-2H3,(H,30,31)
• InChIKey: UBOSWROVMZXMRS-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 86.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.94
LogP ≤ 5	5.28
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-[4-[2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]ethoxy]-2-propan-2-ylphenyl]acetic acid?

The IUPAC name of 2-[4-[2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]ethoxy]-2-propan-2-ylphenyl]acetic acid (CID 11662712) is 2-[4-[2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]ethoxy]-2-propan-2-ylphenyl]acetic acid.

What is the SMILES notation for 2-[4-[2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]ethoxy]-2-propan-2-ylphenyl]acetic acid?

The canonical SMILES for 2-[4-[2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]ethoxy]-2-propan-2-ylphenyl]acetic acid is CC(C)c1cc(OCCOc2ccc(Cl)cc2-n2nc3ccccc3n2)ccc1CC(=O)O.

What is the InChIKey of 2-[4-[2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]ethoxy]-2-propan-2-ylphenyl]acetic acid?

The InChIKey is UBOSWROVMZXMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O4/c1-16(2)20-15-19(9-7-17(20)13-25(30)31)32-11-12-33-24-10-8-18(26)14-23(24)29-27-21-5-3-4-6-22(21)28-29/h3-10,14-16H,11-13H2,1-2H3,(H,30,31).

What are the key properties of 2-[4-[2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]ethoxy]-2-propan-2-ylphenyl]acetic acid?

2-[4-[2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]ethoxy]-2-propan-2-ylphenyl]acetic acid has a molecular weight of 465.94 g/mol, XLogP of 5.28, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]ethoxy]-2-propan-2-ylphenyl]acetic acid is sourced from PubChem (CID 11662712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).