[4-[[[4-[(4-aminonaphthalen-1-yl)diazenyl]naphthalen-1-yl]amino]methyl]phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate

C44H42N4O5 — CID 118439191

About [4-[[[4-[(4-aminonaphthalen-1-yl)diazenyl]naphthalen-1-yl]amino]methyl]phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate

[4-[[[4-[(4-aminonaphthalen-1-yl)diazenyl]naphthalen-1-yl]amino]methyl]phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate (PubChem CID 118439191) has the molecular formula C44H42N4O5 and a molecular weight of 706.84 g/mol. Its IUPAC name is [4-[[[4-[(4-aminonaphthalen-1-yl)diazenyl]naphthalen-1-yl]amino]methyl]phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate.

Molecular Properties

• Compound Name: [4-[[[4-[(4-aminonaphthalen-1-yl)diazenyl]naphthalen-1-yl]amino]methyl]phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
• PubChem CID: 118439191
• Molecular Formula: C44H42N4O5
• Molecular Weight: 706.84 g/mol
• Exact Mass: 706.32
• IUPAC Name: [4-[[[4-[(4-aminonaphthalen-1-yl)diazenyl]naphthalen-1-yl]amino]methyl]phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
• SMILES: C=C(C)C(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(CNc3ccc(/N=N/c4ccc(N)c5ccccc45)c4ccccc34)cc2)cc1
• InChI: InChI=1S/C44H42N4O5/c1-30(2)43(49)52-28-10-4-3-9-27-51-33-21-17-32(18-22-33)44(50)53-34-19-15-31(16-20-34)29-46-40-25-26-42(38-14-8-7-13-37(38)40)48-47-41-24-23-39(45)35-11-5-6-12-36(35)41/h5-8,11-26,46H,1,3-4,9-10,27-29,45H2,2H3/b48-47+
• InChIKey: STUOBZHZTITTMZ-QJGAVIKSSA-N
• XLogP: 10.88
• TPSA: 124.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.84
LogP ≤ 5	10.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[[4-[(4-aminonaphthalen-1-yl)diazenyl]naphthalen-1-yl]amino]methyl]phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate?

The IUPAC name of [4-[[[4-[(4-aminonaphthalen-1-yl)diazenyl]naphthalen-1-yl]amino]methyl]phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate (CID 118439191) is [4-[[[4-[(4-aminonaphthalen-1-yl)diazenyl]naphthalen-1-yl]amino]methyl]phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate.

What is the SMILES notation for [4-[[[4-[(4-aminonaphthalen-1-yl)diazenyl]naphthalen-1-yl]amino]methyl]phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate?

The canonical SMILES for [4-[[[4-[(4-aminonaphthalen-1-yl)diazenyl]naphthalen-1-yl]amino]methyl]phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate is C=C(C)C(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(CNc3ccc(/N=N/c4ccc(N)c5ccccc45)c4ccccc34)cc2)cc1.

What is the InChIKey of [4-[[[4-[(4-aminonaphthalen-1-yl)diazenyl]naphthalen-1-yl]amino]methyl]phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate?

The InChIKey is STUOBZHZTITTMZ-QJGAVIKSSA-N. The full InChI is InChI=1S/C44H42N4O5/c1-30(2)43(49)52-28-10-4-3-9-27-51-33-21-17-32(18-22-33)44(50)53-34-19-15-31(16-20-34)29-46-40-25-26-42(38-14-8-7-13-37(38)40)48-47-41-24-23-39(45)35-11-5-6-12-36(35)41/h5-8,11-26,46H,1,3-4,9-10,27-29,45H2,2H3/b48-47+.

What are the key properties of [4-[[[4-[(4-aminonaphthalen-1-yl)diazenyl]naphthalen-1-yl]amino]methyl]phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate?

[4-[[[4-[(4-aminonaphthalen-1-yl)diazenyl]naphthalen-1-yl]amino]methyl]phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate has a molecular weight of 706.84 g/mol, XLogP of 10.88, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[[4-[(4-aminonaphthalen-1-yl)diazenyl]naphthalen-1-yl]amino]methyl]phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate is sourced from PubChem (CID 118439191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).