4-[4-[[4-[hydroperoxy-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]methyl]-3-methylphenyl]peroxymethyl]phenoxy]carbonyloxybutyl prop-2-enoate;methyl 5-[(E)-[(E)-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]methylidenehydrazinylidene]methyl]-2-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methylperoxy]benzoate

C85H92N2O26 — CID 172959734

About 4-[4-[[4-[hydroperoxy-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]methyl]-3-methylphenyl]peroxymethyl]phenoxy]carbonyloxybutyl prop-2-enoate;methyl 5-[(E)-[(E)-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]methylidenehydrazinylidene]methyl]-2-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methylperoxy]benzoate

4-[4-[[4-[hydroperoxy-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]methyl]-3-methylphenyl]peroxymethyl]phenoxy]carbonyloxybutyl prop-2-enoate;methyl 5-[(E)-[(E)-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]methylidenehydrazinylidene]methyl]-2-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methylperoxy]benzoate (PubChem CID 172959734) has the molecular formula C85H92N2O26 and a molecular weight of 1557.66 g/mol. Its IUPAC name is 4-[4-[[4-[hydroperoxy-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]methyl]-3-methylphenyl]peroxymethyl]phenoxy]carbonyloxybutyl prop-2-enoate;methyl 5-[(E)-[(E)-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]methylidenehydrazinylidene]methyl]-2-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methylperoxy]benzoate.

Molecular Properties

• Compound Name: 4-[4-[[4-[hydroperoxy-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]methyl]-3-methylphenyl]peroxymethyl]phenoxy]carbonyloxybutyl prop-2-enoate;methyl 5-[(E)-[(E)-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]methylidenehydrazinylidene]methyl]-2-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methylperoxy]benzoate
• PubChem CID: 172959734
• Molecular Formula: C85H92N2O26
• Molecular Weight: 1557.66 g/mol
• Exact Mass: 1556.59
• IUPAC Name: 4-[4-[[4-[hydroperoxy-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]methyl]-3-methylphenyl]peroxymethyl]phenoxy]carbonyloxybutyl prop-2-enoate;methyl 5-[(E)-[(E)-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]methylidenehydrazinylidene]methyl]-2-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methylperoxy]benzoate
• SMILES: C=CC(=O)OCCCCCCOc1ccc(COOc2ccc(/C=N/N=C/c3ccc(OC(=O)c4ccc(OCCCCCCOC(=O)C=C)cc4)cc3)cc2C(=O)OC)cc1.C=CC(=O)OCCCCOC(=O)Oc1ccc(COOc2ccc(C(OO)c3ccc(OC(=O)OCCCCOC(=O)C=C)cc3)c(C)c2)cc1
• InChI: InChI=1S/C48H52N2O12.C37H40O14/c1-4-45(51)58-30-12-8-6-10-28-56-40-21-16-37(17-22-40)35-60-62-44-27-18-38(32-43(44)48(54)55-3)34-50-49-33-36-14-23-42(24-15-36)61-47(53)39-19-25-41(26-20-39)57-29-11-7-9-13-31-59-46(52)5-2;1-4-33(38)43-20-6-8-22-45-36(40)48-29-14-10-27(11-15-29)25-47-51-31-18-19-32(26(3)24-31)35(50-42)28-12-16-30(17-13-28)49-37(41)46-23-9-7-21-44-34(39)5-2/h4-5,14-27,32-34H,1-2,6-13,28-31,35H2,3H3;4-5,10-19,24,35,42H,1-2,6-9,20-23,25H2,3H3/b49-33+,50-34+
• InChIKey: GTMZHUBWSJQMCI-XFWHKVKZSA-N
• XLogP: 16.13
• TPSA: 338.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 28
• Rotatable Bonds: 49
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1557.66
LogP ≤ 5	16.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-[hydroperoxy-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]methyl]-3-methylphenyl]peroxymethyl]phenoxy]carbonyloxybutyl prop-2-enoate;methyl 5-[(E)-[(E)-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]methylidenehydrazinylidene]methyl]-2-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methylperoxy]benzoate?

The IUPAC name of 4-[4-[[4-[hydroperoxy-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]methyl]-3-methylphenyl]peroxymethyl]phenoxy]carbonyloxybutyl prop-2-enoate;methyl 5-[(E)-[(E)-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]methylidenehydrazinylidene]methyl]-2-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methylperoxy]benzoate (CID 172959734) is 4-[4-[[4-[hydroperoxy-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]methyl]-3-methylphenyl]peroxymethyl]phenoxy]carbonyloxybutyl prop-2-enoate;methyl 5-[(E)-[(E)-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]methylidenehydrazinylidene]methyl]-2-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methylperoxy]benzoate.

What is the SMILES notation for 4-[4-[[4-[hydroperoxy-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]methyl]-3-methylphenyl]peroxymethyl]phenoxy]carbonyloxybutyl prop-2-enoate;methyl 5-[(E)-[(E)-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]methylidenehydrazinylidene]methyl]-2-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methylperoxy]benzoate?

The canonical SMILES for 4-[4-[[4-[hydroperoxy-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]methyl]-3-methylphenyl]peroxymethyl]phenoxy]carbonyloxybutyl prop-2-enoate;methyl 5-[(E)-[(E)-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]methylidenehydrazinylidene]methyl]-2-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methylperoxy]benzoate is C=CC(=O)OCCCCCCOc1ccc(COOc2ccc(/C=N/N=C/c3ccc(OC(=O)c4ccc(OCCCCCCOC(=O)C=C)cc4)cc3)cc2C(=O)OC)cc1.C=CC(=O)OCCCCOC(=O)Oc1ccc(COOc2ccc(C(OO)c3ccc(OC(=O)OCCCCOC(=O)C=C)cc3)c(C)c2)cc1.

What is the InChIKey of 4-[4-[[4-[hydroperoxy-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]methyl]-3-methylphenyl]peroxymethyl]phenoxy]carbonyloxybutyl prop-2-enoate;methyl 5-[(E)-[(E)-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]methylidenehydrazinylidene]methyl]-2-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methylperoxy]benzoate?

The InChIKey is GTMZHUBWSJQMCI-XFWHKVKZSA-N. The full InChI is InChI=1S/C48H52N2O12.C37H40O14/c1-4-45(51)58-30-12-8-6-10-28-56-40-21-16-37(17-22-40)35-60-62-44-27-18-38(32-43(44)48(54)55-3)34-50-49-33-36-14-23-42(24-15-36)61-47(53)39-19-25-41(26-20-39)57-29-11-7-9-13-31-59-46(52)5-2;1-4-33(38)43-20-6-8-22-45-36(40)48-29-14-10-27(11-15-29)25-47-51-31-18-19-32(26(3)24-31)35(50-42)28-12-16-30(17-13-28)49-37(41)46-23-9-7-21-44-34(39)5-2/h4-5,14-27,32-34H,1-2,6-13,28-31,35H2,3H3;4-5,10-19,24,35,42H,1-2,6-9,20-23,25H2,3H3/b49-33+,50-34+;.

What are the key properties of 4-[4-[[4-[hydroperoxy-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]methyl]-3-methylphenyl]peroxymethyl]phenoxy]carbonyloxybutyl prop-2-enoate;methyl 5-[(E)-[(E)-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]methylidenehydrazinylidene]methyl]-2-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methylperoxy]benzoate?

4-[4-[[4-[hydroperoxy-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]methyl]-3-methylphenyl]peroxymethyl]phenoxy]carbonyloxybutyl prop-2-enoate;methyl 5-[(E)-[(E)-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]methylidenehydrazinylidene]methyl]-2-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methylperoxy]benzoate has a molecular weight of 1557.66 g/mol, XLogP of 16.13, 49 rotatable bonds, 1 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[4-[hydroperoxy-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]methyl]-3-methylphenyl]peroxymethyl]phenoxy]carbonyloxybutyl prop-2-enoate;methyl 5-[(E)-[(E)-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]methylidenehydrazinylidene]methyl]-2-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methylperoxy]benzoate is sourced from PubChem (CID 172959734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).