3-[4-[[4-[4-[[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]diazenyl]phenyl]phenyl]methylideneamino]phenoxy]propyl 2-methylprop-2-enoate

C39H39N3O6 — CID 140930625

About 3-[4-[[4-[4-[[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]diazenyl]phenyl]phenyl]methylideneamino]phenoxy]propyl 2-methylprop-2-enoate

3-[4-[[4-[4-[[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]diazenyl]phenyl]phenyl]methylideneamino]phenoxy]propyl 2-methylprop-2-enoate (PubChem CID 140930625) has the molecular formula C39H39N3O6 and a molecular weight of 645.76 g/mol. Its IUPAC name is 3-[4-[[4-[4-[[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]diazenyl]phenyl]phenyl]methylideneamino]phenoxy]propyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 3-[4-[[4-[4-[[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]diazenyl]phenyl]phenyl]methylideneamino]phenoxy]propyl 2-methylprop-2-enoate
• PubChem CID: 140930625
• Molecular Formula: C39H39N3O6
• Molecular Weight: 645.76 g/mol
• Exact Mass: 645.28
• IUPAC Name: 3-[4-[[4-[4-[[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]diazenyl]phenyl]phenyl]methylideneamino]phenoxy]propyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCCOc1ccc(/N=C/c2ccc(-c3ccc(/N=N/c4ccc(OCCCOC(=O)C(=C)C)cc4)cc3)cc2)cc1
• InChI: InChI=1S/C39H39N3O6/c1-28(2)38(43)47-25-5-23-45-36-19-15-33(16-20-36)40-27-30-7-9-31(10-8-30)32-11-13-34(14-12-32)41-42-35-17-21-37(22-18-35)46-24-6-26-48-39(44)29(3)4/h7-22,27H,1,3,5-6,23-26H2,2,4H3/b40-27+,42-41+
• InChIKey: NRZZHTSADBBOBE-KLNOVDEASA-N
• XLogP: 9.30
• TPSA: 108.14 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.76
LogP ≤ 5	9.30
H-Bond Donors ≤ 5	0
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': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-[4-[[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]diazenyl]phenyl]phenyl]methylideneamino]phenoxy]propyl 2-methylprop-2-enoate?

The IUPAC name of 3-[4-[[4-[4-[[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]diazenyl]phenyl]phenyl]methylideneamino]phenoxy]propyl 2-methylprop-2-enoate (CID 140930625) is 3-[4-[[4-[4-[[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]diazenyl]phenyl]phenyl]methylideneamino]phenoxy]propyl 2-methylprop-2-enoate.

What is the SMILES notation for 3-[4-[[4-[4-[[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]diazenyl]phenyl]phenyl]methylideneamino]phenoxy]propyl 2-methylprop-2-enoate?

The canonical SMILES for 3-[4-[[4-[4-[[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]diazenyl]phenyl]phenyl]methylideneamino]phenoxy]propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCOc1ccc(/N=C/c2ccc(-c3ccc(/N=N/c4ccc(OCCCOC(=O)C(=C)C)cc4)cc3)cc2)cc1.

What is the InChIKey of 3-[4-[[4-[4-[[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]diazenyl]phenyl]phenyl]methylideneamino]phenoxy]propyl 2-methylprop-2-enoate?

The InChIKey is NRZZHTSADBBOBE-KLNOVDEASA-N. The full InChI is InChI=1S/C39H39N3O6/c1-28(2)38(43)47-25-5-23-45-36-19-15-33(16-20-36)40-27-30-7-9-31(10-8-30)32-11-13-34(14-12-32)41-42-35-17-21-37(22-18-35)46-24-6-26-48-39(44)29(3)4/h7-22,27H,1,3,5-6,23-26H2,2,4H3/b40-27+,42-41+.

What are the key properties of 3-[4-[[4-[4-[[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]diazenyl]phenyl]phenyl]methylideneamino]phenoxy]propyl 2-methylprop-2-enoate?

3-[4-[[4-[4-[[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]diazenyl]phenyl]phenyl]methylideneamino]phenoxy]propyl 2-methylprop-2-enoate has a molecular weight of 645.76 g/mol, XLogP of 9.30, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[4-[4-[[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]diazenyl]phenyl]phenyl]methylideneamino]phenoxy]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 140930625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).