methyl 2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-5-[(Z)-[(Z)-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]methylidenehydrazinylidene]methyl]benzoate

C48H50N2O12 — CID 102136377

About methyl 2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-5-[(Z)-[(Z)-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]methylidenehydrazinylidene]methyl]benzoate

methyl 2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-5-[(Z)-[(Z)-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]methylidenehydrazinylidene]methyl]benzoate (PubChem CID 102136377) has the molecular formula C48H50N2O12 and a molecular weight of 846.93 g/mol. Its IUPAC name is methyl 2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-5-[(Z)-[(Z)-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]methylidenehydrazinylidene]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-5-[(Z)-[(Z)-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]methylidenehydrazinylidene]methyl]benzoate
• PubChem CID: 102136377
• Molecular Formula: C48H50N2O12
• Molecular Weight: 846.93 g/mol
• Exact Mass: 846.34
• IUPAC Name: methyl 2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-5-[(Z)-[(Z)-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]methylidenehydrazinylidene]methyl]benzoate
• SMILES: C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(/C=N\N=C/c3ccc(OC(=O)c4ccc(OCCCCCCOC(=O)C=C)cc4)c(C(=O)OC)c3)cc2)cc1
• InChI: InChI=1S/C48H50N2O12/c1-4-44(51)59-30-12-8-6-10-28-57-39-23-17-37(18-24-39)46(53)61-41-21-14-35(15-22-41)33-49-50-34-36-16-27-43(42(32-36)48(55)56-3)62-47(54)38-19-25-40(26-20-38)58-29-11-7-9-13-31-60-45(52)5-2/h4-5,14-27,32-34H,1-2,6-13,28-31H2,3H3/b49-33-,50-34-
• InChIKey: LXPIEQAYSCLMGS-DFIRVOSISA-N
• XLogP: 8.70
• TPSA: 174.68 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 26
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	846.93
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

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 methyl 2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-5-[(Z)-[(Z)-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]methylidenehydrazinylidene]methyl]benzoate?

The IUPAC name of methyl 2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-5-[(Z)-[(Z)-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]methylidenehydrazinylidene]methyl]benzoate (CID 102136377) is methyl 2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-5-[(Z)-[(Z)-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]methylidenehydrazinylidene]methyl]benzoate.

What is the SMILES notation for methyl 2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-5-[(Z)-[(Z)-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]methylidenehydrazinylidene]methyl]benzoate?

The canonical SMILES for methyl 2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-5-[(Z)-[(Z)-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]methylidenehydrazinylidene]methyl]benzoate is C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(/C=N\N=C/c3ccc(OC(=O)c4ccc(OCCCCCCOC(=O)C=C)cc4)c(C(=O)OC)c3)cc2)cc1.

What is the InChIKey of methyl 2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-5-[(Z)-[(Z)-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]methylidenehydrazinylidene]methyl]benzoate?

The InChIKey is LXPIEQAYSCLMGS-DFIRVOSISA-N. The full InChI is InChI=1S/C48H50N2O12/c1-4-44(51)59-30-12-8-6-10-28-57-39-23-17-37(18-24-39)46(53)61-41-21-14-35(15-22-41)33-49-50-34-36-16-27-43(42(32-36)48(55)56-3)62-47(54)38-19-25-40(26-20-38)58-29-11-7-9-13-31-60-45(52)5-2/h4-5,14-27,32-34H,1-2,6-13,28-31H2,3H3/b49-33-,50-34-.

What are the key properties of methyl 2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-5-[(Z)-[(Z)-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]methylidenehydrazinylidene]methyl]benzoate?

methyl 2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-5-[(Z)-[(Z)-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]methylidenehydrazinylidene]methyl]benzoate has a molecular weight of 846.93 g/mol, XLogP of 8.70, 26 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-5-[(Z)-[(Z)-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]methylidenehydrazinylidene]methyl]benzoate is sourced from PubChem (CID 102136377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).