methyl 2-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-5-[(E)-[(E)-[4-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyphenyl]methylidenehydrazinylidene]methyl]benzoate

C45H44N2O12 — CID 118216302

About methyl 2-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-5-[(E)-[(E)-[4-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyphenyl]methylidenehydrazinylidene]methyl]benzoate

methyl 2-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-5-[(E)-[(E)-[4-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyphenyl]methylidenehydrazinylidene]methyl]benzoate (PubChem CID 118216302) has the molecular formula C45H44N2O12 and a molecular weight of 804.85 g/mol. Its IUPAC name is methyl 2-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-5-[(E)-[(E)-[4-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyphenyl]methylidenehydrazinylidene]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 2-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-5-[(E)-[(E)-[4-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyphenyl]methylidenehydrazinylidene]methyl]benzoate
• PubChem CID: 118216302
• Molecular Formula: C45H44N2O12
• Molecular Weight: 804.85 g/mol
• Exact Mass: 804.29
• IUPAC Name: methyl 2-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-5-[(E)-[(E)-[4-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyphenyl]methylidenehydrazinylidene]methyl]benzoate
• SMILES: C=CC(=O)OCCCCCOc1ccc(C(=O)Oc2ccc(/C=N/N=C/c3ccc(OC(=O)c4ccc(OCCCCOC(=O)C=C)cc4)c(C(=O)OC)c3)cc2)cc1
• InChI: InChI=1S/C45H44N2O12/c1-4-41(48)56-27-8-6-7-25-54-36-20-14-34(15-21-36)43(50)58-38-18-11-32(12-19-38)30-46-47-31-33-13-24-40(39(29-33)45(52)53-3)59-44(51)35-16-22-37(23-17-35)55-26-9-10-28-57-42(49)5-2/h4-5,11-24,29-31H,1-2,6-10,25-28H2,3H3/b46-30+,47-31+
• InChIKey: LOAQSZLXZDBMNI-DWBUZRECSA-N
• XLogP: 7.53
• TPSA: 174.68 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 23
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	804.85
LogP ≤ 5	7.53
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-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-5-[(E)-[(E)-[4-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyphenyl]methylidenehydrazinylidene]methyl]benzoate?

The IUPAC name of methyl 2-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-5-[(E)-[(E)-[4-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyphenyl]methylidenehydrazinylidene]methyl]benzoate (CID 118216302) is methyl 2-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-5-[(E)-[(E)-[4-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyphenyl]methylidenehydrazinylidene]methyl]benzoate.

What is the SMILES notation for methyl 2-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-5-[(E)-[(E)-[4-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyphenyl]methylidenehydrazinylidene]methyl]benzoate?

The canonical SMILES for methyl 2-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-5-[(E)-[(E)-[4-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyphenyl]methylidenehydrazinylidene]methyl]benzoate is C=CC(=O)OCCCCCOc1ccc(C(=O)Oc2ccc(/C=N/N=C/c3ccc(OC(=O)c4ccc(OCCCCOC(=O)C=C)cc4)c(C(=O)OC)c3)cc2)cc1.

What is the InChIKey of methyl 2-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-5-[(E)-[(E)-[4-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyphenyl]methylidenehydrazinylidene]methyl]benzoate?

The InChIKey is LOAQSZLXZDBMNI-DWBUZRECSA-N. The full InChI is InChI=1S/C45H44N2O12/c1-4-41(48)56-27-8-6-7-25-54-36-20-14-34(15-21-36)43(50)58-38-18-11-32(12-19-38)30-46-47-31-33-13-24-40(39(29-33)45(52)53-3)59-44(51)35-16-22-37(23-17-35)55-26-9-10-28-57-42(49)5-2/h4-5,11-24,29-31H,1-2,6-10,25-28H2,3H3/b46-30+,47-31+.

What are the key properties of methyl 2-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-5-[(E)-[(E)-[4-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyphenyl]methylidenehydrazinylidene]methyl]benzoate?

methyl 2-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-5-[(E)-[(E)-[4-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyphenyl]methylidenehydrazinylidene]methyl]benzoate has a molecular weight of 804.85 g/mol, XLogP of 7.53, 23 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-5-[(E)-[(E)-[4-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyphenyl]methylidenehydrazinylidene]methyl]benzoate is sourced from PubChem (CID 118216302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).