6-[4-[[4-[2-[4-(10-oxododec-11-enoxy)phenyl]ethenyl]phenyl]diazenyl]phenoxy]hexyl prop-2-enoate

C41H50N2O5 — CID 140930643

About 6-[4-[[4-[2-[4-(10-oxododec-11-enoxy)phenyl]ethenyl]phenyl]diazenyl]phenoxy]hexyl prop-2-enoate

6-[4-[[4-[2-[4-(10-oxododec-11-enoxy)phenyl]ethenyl]phenyl]diazenyl]phenoxy]hexyl prop-2-enoate (PubChem CID 140930643) has the molecular formula C41H50N2O5 and a molecular weight of 650.86 g/mol. Its IUPAC name is 6-[4-[[4-[2-[4-(10-oxododec-11-enoxy)phenyl]ethenyl]phenyl]diazenyl]phenoxy]hexyl prop-2-enoate.

Molecular Properties

• Compound Name: 6-[4-[[4-[2-[4-(10-oxododec-11-enoxy)phenyl]ethenyl]phenyl]diazenyl]phenoxy]hexyl prop-2-enoate
• PubChem CID: 140930643
• Molecular Formula: C41H50N2O5
• Molecular Weight: 650.86 g/mol
• Exact Mass: 650.37
• IUPAC Name: 6-[4-[[4-[2-[4-(10-oxododec-11-enoxy)phenyl]ethenyl]phenyl]diazenyl]phenoxy]hexyl prop-2-enoate
• SMILES: C=CC(=O)CCCCCCCCCOc1ccc(C=Cc2ccc(/N=N/c3ccc(OCCCCCCOC(=O)C=C)cc3)cc2)cc1
• InChI: InChI=1S/C41H50N2O5/c1-3-38(44)16-12-8-6-5-7-9-13-31-46-39-27-21-35(22-28-39)18-17-34-19-23-36(24-20-34)42-43-37-25-29-40(30-26-37)47-32-14-10-11-15-33-48-41(45)4-2/h3-4,17-30H,1-2,5-16,31-33H2/b18-17?,43-42+
• InChIKey: XXVRQOITHUIPDQ-PAWJQDNASA-N
• XLogP: 11.20
• TPSA: 86.55 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 25
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.86
LogP ≤ 5	11.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[4-[2-[4-(10-oxododec-11-enoxy)phenyl]ethenyl]phenyl]diazenyl]phenoxy]hexyl prop-2-enoate?

The IUPAC name of 6-[4-[[4-[2-[4-(10-oxododec-11-enoxy)phenyl]ethenyl]phenyl]diazenyl]phenoxy]hexyl prop-2-enoate (CID 140930643) is 6-[4-[[4-[2-[4-(10-oxododec-11-enoxy)phenyl]ethenyl]phenyl]diazenyl]phenoxy]hexyl prop-2-enoate.

What is the SMILES notation for 6-[4-[[4-[2-[4-(10-oxododec-11-enoxy)phenyl]ethenyl]phenyl]diazenyl]phenoxy]hexyl prop-2-enoate?

The canonical SMILES for 6-[4-[[4-[2-[4-(10-oxododec-11-enoxy)phenyl]ethenyl]phenyl]diazenyl]phenoxy]hexyl prop-2-enoate is C=CC(=O)CCCCCCCCCOc1ccc(C=Cc2ccc(/N=N/c3ccc(OCCCCCCOC(=O)C=C)cc3)cc2)cc1.

What is the InChIKey of 6-[4-[[4-[2-[4-(10-oxododec-11-enoxy)phenyl]ethenyl]phenyl]diazenyl]phenoxy]hexyl prop-2-enoate?

The InChIKey is XXVRQOITHUIPDQ-PAWJQDNASA-N. The full InChI is InChI=1S/C41H50N2O5/c1-3-38(44)16-12-8-6-5-7-9-13-31-46-39-27-21-35(22-28-39)18-17-34-19-23-36(24-20-34)42-43-37-25-29-40(30-26-37)47-32-14-10-11-15-33-48-41(45)4-2/h3-4,17-30H,1-2,5-16,31-33H2/b18-17?,43-42+.

What are the key properties of 6-[4-[[4-[2-[4-(10-oxododec-11-enoxy)phenyl]ethenyl]phenyl]diazenyl]phenoxy]hexyl prop-2-enoate?

6-[4-[[4-[2-[4-(10-oxododec-11-enoxy)phenyl]ethenyl]phenyl]diazenyl]phenoxy]hexyl prop-2-enoate has a molecular weight of 650.86 g/mol, XLogP of 11.20, 25 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[[4-[2-[4-(10-oxododec-11-enoxy)phenyl]ethenyl]phenyl]diazenyl]phenoxy]hexyl prop-2-enoate is sourced from PubChem (CID 140930643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).