12-[4-[[4-[[4-[[2-hydroxy-4-(12-prop-2-enoyloxydodecoxy)phenyl]diazenyl]phenyl]diazenyl]-3-methylphenyl]diazenyl]phenoxy]dodecyl prop-2-enoate

C55H72N6O7 — CID 156628727

About 12-[4-[[4-[[4-[[2-hydroxy-4-(12-prop-2-enoyloxydodecoxy)phenyl]diazenyl]phenyl]diazenyl]-3-methylphenyl]diazenyl]phenoxy]dodecyl prop-2-enoate

12-[4-[[4-[[4-[[2-hydroxy-4-(12-prop-2-enoyloxydodecoxy)phenyl]diazenyl]phenyl]diazenyl]-3-methylphenyl]diazenyl]phenoxy]dodecyl prop-2-enoate (PubChem CID 156628727) has the molecular formula C55H72N6O7 and a molecular weight of 929.22 g/mol. Its IUPAC name is 12-[4-[[4-[[4-[[2-hydroxy-4-(12-prop-2-enoyloxydodecoxy)phenyl]diazenyl]phenyl]diazenyl]-3-methylphenyl]diazenyl]phenoxy]dodecyl prop-2-enoate.

Molecular Properties

• Compound Name: 12-[4-[[4-[[4-[[2-hydroxy-4-(12-prop-2-enoyloxydodecoxy)phenyl]diazenyl]phenyl]diazenyl]-3-methylphenyl]diazenyl]phenoxy]dodecyl prop-2-enoate
• PubChem CID: 156628727
• Molecular Formula: C55H72N6O7
• Molecular Weight: 929.22 g/mol
• Exact Mass: 928.55
• IUPAC Name: 12-[4-[[4-[[4-[[2-hydroxy-4-(12-prop-2-enoyloxydodecoxy)phenyl]diazenyl]phenyl]diazenyl]-3-methylphenyl]diazenyl]phenoxy]dodecyl prop-2-enoate
• SMILES: C=CC(=O)OCCCCCCCCCCCCOc1ccc(/N=N/c2ccc(/N=N/c3ccc(/N=N/c4ccc(OCCCCCCCCCCCCOC(=O)C=C)cc4O)cc3)c(C)c2)cc1
• InChI: InChI=1S/C55H72N6O7/c1-4-54(63)67-40-24-20-16-12-8-6-10-14-18-22-38-65-49-33-30-47(31-34-49)56-59-48-32-36-51(44(3)42-48)60-57-45-26-28-46(29-27-45)58-61-52-37-35-50(43-53(52)62)66-39-23-19-15-11-7-9-13-17-21-25-41-68-55(64)5-2/h4-5,26-37,42-43,62H,1-2,6-25,38-41H2,3H3/b59-56+,60-57+,61-58+
• InChIKey: USSUYEIFOVVCAN-OZNJOPQUSA-N
• XLogP: 16.96
• TPSA: 165.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 36
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	929.22
LogP ≤ 5	16.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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'}

Frequently Asked Questions

What is the IUPAC name of 12-[4-[[4-[[4-[[2-hydroxy-4-(12-prop-2-enoyloxydodecoxy)phenyl]diazenyl]phenyl]diazenyl]-3-methylphenyl]diazenyl]phenoxy]dodecyl prop-2-enoate?

The IUPAC name of 12-[4-[[4-[[4-[[2-hydroxy-4-(12-prop-2-enoyloxydodecoxy)phenyl]diazenyl]phenyl]diazenyl]-3-methylphenyl]diazenyl]phenoxy]dodecyl prop-2-enoate (CID 156628727) is 12-[4-[[4-[[4-[[2-hydroxy-4-(12-prop-2-enoyloxydodecoxy)phenyl]diazenyl]phenyl]diazenyl]-3-methylphenyl]diazenyl]phenoxy]dodecyl prop-2-enoate.

What is the SMILES notation for 12-[4-[[4-[[4-[[2-hydroxy-4-(12-prop-2-enoyloxydodecoxy)phenyl]diazenyl]phenyl]diazenyl]-3-methylphenyl]diazenyl]phenoxy]dodecyl prop-2-enoate?

The canonical SMILES for 12-[4-[[4-[[4-[[2-hydroxy-4-(12-prop-2-enoyloxydodecoxy)phenyl]diazenyl]phenyl]diazenyl]-3-methylphenyl]diazenyl]phenoxy]dodecyl prop-2-enoate is C=CC(=O)OCCCCCCCCCCCCOc1ccc(/N=N/c2ccc(/N=N/c3ccc(/N=N/c4ccc(OCCCCCCCCCCCCOC(=O)C=C)cc4O)cc3)c(C)c2)cc1.

What is the InChIKey of 12-[4-[[4-[[4-[[2-hydroxy-4-(12-prop-2-enoyloxydodecoxy)phenyl]diazenyl]phenyl]diazenyl]-3-methylphenyl]diazenyl]phenoxy]dodecyl prop-2-enoate?

The InChIKey is USSUYEIFOVVCAN-OZNJOPQUSA-N. The full InChI is InChI=1S/C55H72N6O7/c1-4-54(63)67-40-24-20-16-12-8-6-10-14-18-22-38-65-49-33-30-47(31-34-49)56-59-48-32-36-51(44(3)42-48)60-57-45-26-28-46(29-27-45)58-61-52-37-35-50(43-53(52)62)66-39-23-19-15-11-7-9-13-17-21-25-41-68-55(64)5-2/h4-5,26-37,42-43,62H,1-2,6-25,38-41H2,3H3/b59-56+,60-57+,61-58+.

What are the key properties of 12-[4-[[4-[[4-[[2-hydroxy-4-(12-prop-2-enoyloxydodecoxy)phenyl]diazenyl]phenyl]diazenyl]-3-methylphenyl]diazenyl]phenoxy]dodecyl prop-2-enoate?

12-[4-[[4-[[4-[[2-hydroxy-4-(12-prop-2-enoyloxydodecoxy)phenyl]diazenyl]phenyl]diazenyl]-3-methylphenyl]diazenyl]phenoxy]dodecyl prop-2-enoate has a molecular weight of 929.22 g/mol, XLogP of 16.96, 36 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-[[4-[[4-[[2-hydroxy-4-(12-prop-2-enoyloxydodecoxy)phenyl]diazenyl]phenyl]diazenyl]-3-methylphenyl]diazenyl]phenoxy]dodecyl prop-2-enoate is sourced from PubChem (CID 156628727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).