8-[N-(8-hydroxy-9-oxoundec-10-enyl)-4-[[3-methyl-4-[[4-[(4-prop-2-enoyloxyphenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]anilino]octyl prop-2-enoate

C50H59N7O6 — CID 89449535

About 8-[N-(8-hydroxy-9-oxoundec-10-enyl)-4-[[3-methyl-4-[[4-[(4-prop-2-enoyloxyphenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]anilino]octyl prop-2-enoate

8-[N-(8-hydroxy-9-oxoundec-10-enyl)-4-[[3-methyl-4-[[4-[(4-prop-2-enoyloxyphenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]anilino]octyl prop-2-enoate (PubChem CID 89449535) has the molecular formula C50H59N7O6 and a molecular weight of 854.07 g/mol. Its IUPAC name is 8-[N-(8-hydroxy-9-oxoundec-10-enyl)-4-[[3-methyl-4-[[4-[(4-prop-2-enoyloxyphenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]anilino]octyl prop-2-enoate.

Molecular Properties

• Compound Name: 8-[N-(8-hydroxy-9-oxoundec-10-enyl)-4-[[3-methyl-4-[[4-[(4-prop-2-enoyloxyphenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]anilino]octyl prop-2-enoate
• PubChem CID: 89449535
• Molecular Formula: C50H59N7O6
• Molecular Weight: 854.07 g/mol
• Exact Mass: 853.45
• IUPAC Name: 8-[N-(8-hydroxy-9-oxoundec-10-enyl)-4-[[3-methyl-4-[[4-[(4-prop-2-enoyloxyphenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]anilino]octyl prop-2-enoate
• SMILES: C=CC(=O)OCCCCCCCCN(CCCCCCCC(O)C(=O)C=C)c1ccc(/N=N/c2ccc(/N=N/c3ccc(/N=N/c4ccc(OC(=O)C=C)cc4)cc3)c(C)c2)cc1
• InChI: InChI=1S/C50H59N7O6/c1-5-47(58)48(59)19-15-11-10-13-17-35-57(34-16-12-8-9-14-18-36-62-49(60)6-2)44-29-24-41(25-30-44)53-55-43-28-33-46(38(4)37-43)56-54-40-22-20-39(21-23-40)51-52-42-26-31-45(32-27-42)63-50(61)7-3/h5-7,20-33,37,48,59H,1-3,8-19,34-36H2,4H3/b52-51+,55-53+,56-54+
• InChIKey: WGAKVEPCNODYDN-FKQBXBTDSA-N
• XLogP: 13.67
• TPSA: 167.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 29
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	854.07
LogP ≤ 5	13.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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': '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 8-[N-(8-hydroxy-9-oxoundec-10-enyl)-4-[[3-methyl-4-[[4-[(4-prop-2-enoyloxyphenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]anilino]octyl prop-2-enoate?

The IUPAC name of 8-[N-(8-hydroxy-9-oxoundec-10-enyl)-4-[[3-methyl-4-[[4-[(4-prop-2-enoyloxyphenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]anilino]octyl prop-2-enoate (CID 89449535) is 8-[N-(8-hydroxy-9-oxoundec-10-enyl)-4-[[3-methyl-4-[[4-[(4-prop-2-enoyloxyphenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]anilino]octyl prop-2-enoate.

What is the SMILES notation for 8-[N-(8-hydroxy-9-oxoundec-10-enyl)-4-[[3-methyl-4-[[4-[(4-prop-2-enoyloxyphenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]anilino]octyl prop-2-enoate?

The canonical SMILES for 8-[N-(8-hydroxy-9-oxoundec-10-enyl)-4-[[3-methyl-4-[[4-[(4-prop-2-enoyloxyphenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]anilino]octyl prop-2-enoate is C=CC(=O)OCCCCCCCCN(CCCCCCCC(O)C(=O)C=C)c1ccc(/N=N/c2ccc(/N=N/c3ccc(/N=N/c4ccc(OC(=O)C=C)cc4)cc3)c(C)c2)cc1.

What is the InChIKey of 8-[N-(8-hydroxy-9-oxoundec-10-enyl)-4-[[3-methyl-4-[[4-[(4-prop-2-enoyloxyphenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]anilino]octyl prop-2-enoate?

The InChIKey is WGAKVEPCNODYDN-FKQBXBTDSA-N. The full InChI is InChI=1S/C50H59N7O6/c1-5-47(58)48(59)19-15-11-10-13-17-35-57(34-16-12-8-9-14-18-36-62-49(60)6-2)44-29-24-41(25-30-44)53-55-43-28-33-46(38(4)37-43)56-54-40-22-20-39(21-23-40)51-52-42-26-31-45(32-27-42)63-50(61)7-3/h5-7,20-33,37,48,59H,1-3,8-19,34-36H2,4H3/b52-51+,55-53+,56-54+.

What are the key properties of 8-[N-(8-hydroxy-9-oxoundec-10-enyl)-4-[[3-methyl-4-[[4-[(4-prop-2-enoyloxyphenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]anilino]octyl prop-2-enoate?

8-[N-(8-hydroxy-9-oxoundec-10-enyl)-4-[[3-methyl-4-[[4-[(4-prop-2-enoyloxyphenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]anilino]octyl prop-2-enoate has a molecular weight of 854.07 g/mol, XLogP of 13.67, 29 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[N-(8-hydroxy-9-oxoundec-10-enyl)-4-[[3-methyl-4-[[4-[(4-prop-2-enoyloxyphenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]anilino]octyl prop-2-enoate is sourced from PubChem (CID 89449535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).