[4-[(E)-[(E)-[3,5-dimethoxy-4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methylperoxy]phenyl]methylidenehydrazinylidene]methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate

C48H54N2O12 — CID 59532830

About [4-[(E)-[(E)-[3,5-dimethoxy-4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methylperoxy]phenyl]methylidenehydrazinylidene]methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate

[4-[(E)-[(E)-[3,5-dimethoxy-4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methylperoxy]phenyl]methylidenehydrazinylidene]methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate (PubChem CID 59532830) has the molecular formula C48H54N2O12 and a molecular weight of 850.96 g/mol. Its IUPAC name is [4-[(E)-[(E)-[3,5-dimethoxy-4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methylperoxy]phenyl]methylidenehydrazinylidene]methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate.

Molecular Properties

• Compound Name: [4-[(E)-[(E)-[3,5-dimethoxy-4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methylperoxy]phenyl]methylidenehydrazinylidene]methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
• PubChem CID: 59532830
• Molecular Formula: C48H54N2O12
• Molecular Weight: 850.96 g/mol
• Exact Mass: 850.37
• IUPAC Name: [4-[(E)-[(E)-[3,5-dimethoxy-4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methylperoxy]phenyl]methylidenehydrazinylidene]methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
• SMILES: C=CC(=O)OCCCCCCOc1ccc(COOc2c(OC)cc(/C=N/N=C/c3ccc(OC(=O)c4ccc(OCCCCCCOC(=O)C=C)cc4)cc3)cc2OC)cc1
• InChI: InChI=1S/C48H54N2O12/c1-5-45(51)58-29-13-9-7-11-27-56-40-21-17-37(18-22-40)35-60-62-47-43(54-3)31-38(32-44(47)55-4)34-50-49-33-36-15-23-42(24-16-36)61-48(53)39-19-25-41(26-20-39)57-28-12-8-10-14-30-59-46(52)6-2/h5-6,15-26,31-34H,1-2,7-14,27-30,35H2,3-4H3/b49-33+,50-34+
• InChIKey: NHHBDQOEOLKTOX-KWAQGTMGSA-N
• XLogP: 9.22
• TPSA: 159.00 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 29
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	850.96
LogP ≤ 5	9.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[(E)-[3,5-dimethoxy-4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methylperoxy]phenyl]methylidenehydrazinylidene]methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?

The IUPAC name of [4-[(E)-[(E)-[3,5-dimethoxy-4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methylperoxy]phenyl]methylidenehydrazinylidene]methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate (CID 59532830) is [4-[(E)-[(E)-[3,5-dimethoxy-4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methylperoxy]phenyl]methylidenehydrazinylidene]methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate.

What is the SMILES notation for [4-[(E)-[(E)-[3,5-dimethoxy-4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methylperoxy]phenyl]methylidenehydrazinylidene]methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?

The canonical SMILES for [4-[(E)-[(E)-[3,5-dimethoxy-4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methylperoxy]phenyl]methylidenehydrazinylidene]methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate is C=CC(=O)OCCCCCCOc1ccc(COOc2c(OC)cc(/C=N/N=C/c3ccc(OC(=O)c4ccc(OCCCCCCOC(=O)C=C)cc4)cc3)cc2OC)cc1.

What is the InChIKey of [4-[(E)-[(E)-[3,5-dimethoxy-4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methylperoxy]phenyl]methylidenehydrazinylidene]methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?

The InChIKey is NHHBDQOEOLKTOX-KWAQGTMGSA-N. The full InChI is InChI=1S/C48H54N2O12/c1-5-45(51)58-29-13-9-7-11-27-56-40-21-17-37(18-22-40)35-60-62-47-43(54-3)31-38(32-44(47)55-4)34-50-49-33-36-15-23-42(24-16-36)61-48(53)39-19-25-41(26-20-39)57-28-12-8-10-14-30-59-46(52)6-2/h5-6,15-26,31-34H,1-2,7-14,27-30,35H2,3-4H3/b49-33+,50-34+.

What are the key properties of [4-[(E)-[(E)-[3,5-dimethoxy-4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methylperoxy]phenyl]methylidenehydrazinylidene]methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?

[4-[(E)-[(E)-[3,5-dimethoxy-4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methylperoxy]phenyl]methylidenehydrazinylidene]methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate has a molecular weight of 850.96 g/mol, XLogP of 9.22, 29 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(E)-[(E)-[3,5-dimethoxy-4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methylperoxy]phenyl]methylidenehydrazinylidene]methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate is sourced from PubChem (CID 59532830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).