(4-butoxyphenyl) 4-[[4-[[4-[2-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]-2-oxoethyl]phenyl]methylamino]naphthalen-1-yl]diazenyl]benzoate

C52H53N3O7 — CID 58693228

About (4-butoxyphenyl) 4-[[4-[[4-[2-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]-2-oxoethyl]phenyl]methylamino]naphthalen-1-yl]diazenyl]benzoate

(4-butoxyphenyl) 4-[[4-[[4-[2-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]-2-oxoethyl]phenyl]methylamino]naphthalen-1-yl]diazenyl]benzoate (PubChem CID 58693228) has the molecular formula C52H53N3O7 and a molecular weight of 832.01 g/mol. Its IUPAC name is (4-butoxyphenyl) 4-[[4-[[4-[2-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]-2-oxoethyl]phenyl]methylamino]naphthalen-1-yl]diazenyl]benzoate.

Molecular Properties

• Compound Name: (4-butoxyphenyl) 4-[[4-[[4-[2-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]-2-oxoethyl]phenyl]methylamino]naphthalen-1-yl]diazenyl]benzoate
• PubChem CID: 58693228
• Molecular Formula: C52H53N3O7
• Molecular Weight: 832.01 g/mol
• Exact Mass: 831.39
• IUPAC Name: (4-butoxyphenyl) 4-[[4-[[4-[2-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]-2-oxoethyl]phenyl]methylamino]naphthalen-1-yl]diazenyl]benzoate
• SMILES: C=C(C)C(=O)OCCCCCCOc1ccc(C(=O)Cc2ccc(CNc3ccc(/N=N/c4ccc(C(=O)Oc5ccc(OCCCC)cc5)cc4)c4ccccc34)cc2)cc1
• InChI: InChI=1S/C52H53N3O7/c1-4-5-32-59-44-26-28-45(29-27-44)62-52(58)41-18-22-42(23-19-41)54-55-49-31-30-48(46-12-8-9-13-47(46)49)53-36-39-16-14-38(15-17-39)35-50(56)40-20-24-43(25-21-40)60-33-10-6-7-11-34-61-51(57)37(2)3/h8-9,12-31,53H,2,4-7,10-11,32-36H2,1,3H3/b55-54+
• InChIKey: GAAZCLVUESLJAU-SBZZGWGOSA-N
• XLogP: 12.75
• TPSA: 124.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.01
LogP ≤ 5	12.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4-butoxyphenyl) 4-[[4-[[4-[2-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]-2-oxoethyl]phenyl]methylamino]naphthalen-1-yl]diazenyl]benzoate (CID 58693228) is (4-butoxyphenyl) 4-[[4-[[4-[2-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]-2-oxoethyl]phenyl]methylamino]naphthalen-1-yl]diazenyl]benzoate.

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

The canonical SMILES for (4-butoxyphenyl) 4-[[4-[[4-[2-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]-2-oxoethyl]phenyl]methylamino]naphthalen-1-yl]diazenyl]benzoate is C=C(C)C(=O)OCCCCCCOc1ccc(C(=O)Cc2ccc(CNc3ccc(/N=N/c4ccc(C(=O)Oc5ccc(OCCCC)cc5)cc4)c4ccccc34)cc2)cc1.

What is the InChIKey of (4-butoxyphenyl) 4-[[4-[[4-[2-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]-2-oxoethyl]phenyl]methylamino]naphthalen-1-yl]diazenyl]benzoate?

The InChIKey is GAAZCLVUESLJAU-SBZZGWGOSA-N. The full InChI is InChI=1S/C52H53N3O7/c1-4-5-32-59-44-26-28-45(29-27-44)62-52(58)41-18-22-42(23-19-41)54-55-49-31-30-48(46-12-8-9-13-47(46)49)53-36-39-16-14-38(15-17-39)35-50(56)40-20-24-43(25-21-40)60-33-10-6-7-11-34-61-51(57)37(2)3/h8-9,12-31,53H,2,4-7,10-11,32-36H2,1,3H3/b55-54+.

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

(4-butoxyphenyl) 4-[[4-[[4-[2-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]-2-oxoethyl]phenyl]methylamino]naphthalen-1-yl]diazenyl]benzoate has a molecular weight of 832.01 g/mol, XLogP of 12.75, 23 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4-butoxyphenyl) 4-[[4-[[4-[2-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]-2-oxoethyl]phenyl]methylamino]naphthalen-1-yl]diazenyl]benzoate is sourced from PubChem (CID 58693228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).