3-[4-[2-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]ethoxy]phenyl]-2-methylpropanoic acid

C26H27ClN4O5 — CID 11016688

About 3-[4-[2-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]ethoxy]phenyl]-2-methylpropanoic acid

3-[4-[2-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]ethoxy]phenyl]-2-methylpropanoic acid (PubChem CID 11016688) has the molecular formula C26H27ClN4O5 and a molecular weight of 510.98 g/mol. Its IUPAC name is 3-[4-[2-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]ethoxy]phenyl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]ethoxy]phenyl]-2-methylpropanoic acid
• PubChem CID: 11016688
• Molecular Formula: C26H27ClN4O5
• Molecular Weight: 510.98 g/mol
• Exact Mass: 510.17
• IUPAC Name: 3-[4-[2-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]ethoxy]phenyl]-2-methylpropanoic acid
• SMILES: CCN(CCOc1ccc(CC(C)C(=O)O)cc1)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2Cl)cc1
• InChI: InChI=1S/C26H27ClN4O5/c1-3-30(14-15-36-23-11-4-19(5-12-23)16-18(2)26(32)33)21-8-6-20(7-9-21)28-29-25-13-10-22(31(34)35)17-24(25)27/h4-13,17-18H,3,14-16H2,1-2H3,(H,32,33)/b29-28+
• InChIKey: NTYBAMZVKJVDGD-ZQHSETAFSA-N
• XLogP: 6.83
• TPSA: 117.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.98
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]ethoxy]phenyl]-2-methylpropanoic acid?

The IUPAC name of 3-[4-[2-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]ethoxy]phenyl]-2-methylpropanoic acid (CID 11016688) is 3-[4-[2-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]ethoxy]phenyl]-2-methylpropanoic acid.

What is the SMILES notation for 3-[4-[2-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]ethoxy]phenyl]-2-methylpropanoic acid?

The canonical SMILES for 3-[4-[2-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]ethoxy]phenyl]-2-methylpropanoic acid is CCN(CCOc1ccc(CC(C)C(=O)O)cc1)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2Cl)cc1.

What is the InChIKey of 3-[4-[2-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]ethoxy]phenyl]-2-methylpropanoic acid?

The InChIKey is NTYBAMZVKJVDGD-ZQHSETAFSA-N. The full InChI is InChI=1S/C26H27ClN4O5/c1-3-30(14-15-36-23-11-4-19(5-12-23)16-18(2)26(32)33)21-8-6-20(7-9-21)28-29-25-13-10-22(31(34)35)17-24(25)27/h4-13,17-18H,3,14-16H2,1-2H3,(H,32,33)/b29-28+.

What are the key properties of 3-[4-[2-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]ethoxy]phenyl]-2-methylpropanoic acid?

3-[4-[2-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]ethoxy]phenyl]-2-methylpropanoic acid has a molecular weight of 510.98 g/mol, XLogP of 6.83, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]ethoxy]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 11016688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).