[2-[(E)-[methyl(quinoxalin-2-yl)hydrazinylidene]methyl]-4-(4-propylcyclohexanecarbonyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate

C42H48N4O7 — CID 171418213

About [2-[(E)-[methyl(quinoxalin-2-yl)hydrazinylidene]methyl]-4-(4-propylcyclohexanecarbonyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate

[2-[(E)-[methyl(quinoxalin-2-yl)hydrazinylidene]methyl]-4-(4-propylcyclohexanecarbonyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate (PubChem CID 171418213) has the molecular formula C42H48N4O7 and a molecular weight of 720.87 g/mol. Its IUPAC name is [2-[(E)-[methyl(quinoxalin-2-yl)hydrazinylidene]methyl]-4-(4-propylcyclohexanecarbonyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate.

Molecular Properties

• Compound Name: [2-[(E)-[methyl(quinoxalin-2-yl)hydrazinylidene]methyl]-4-(4-propylcyclohexanecarbonyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
• PubChem CID: 171418213
• Molecular Formula: C42H48N4O7
• Molecular Weight: 720.87 g/mol
• Exact Mass: 720.35
• IUPAC Name: [2-[(E)-[methyl(quinoxalin-2-yl)hydrazinylidene]methyl]-4-(4-propylcyclohexanecarbonyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
• SMILES: C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)C3CCC(CCC)CC3)cc2/C=N/N(C)c2cnc3ccccc3n2)cc1
• InChI: InChI=1S/C42H48N4O7/c1-4-12-30-15-17-31(18-16-30)41(48)52-35-23-24-38(33(27-35)28-44-46(3)39-29-43-36-13-8-9-14-37(36)45-39)53-42(49)32-19-21-34(22-20-32)50-25-10-6-7-11-26-51-40(47)5-2/h5,8-9,13-14,19-24,27-31H,2,4,6-7,10-12,15-18,25-26H2,1,3H3/b44-28+
• InChIKey: TZWXYZVVHINBGX-HSPICKGMSA-N
• XLogP: 8.50
• TPSA: 129.51 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	720.87
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-[methyl(quinoxalin-2-yl)hydrazinylidene]methyl]-4-(4-propylcyclohexanecarbonyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?

The IUPAC name of [2-[(E)-[methyl(quinoxalin-2-yl)hydrazinylidene]methyl]-4-(4-propylcyclohexanecarbonyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate (CID 171418213) is [2-[(E)-[methyl(quinoxalin-2-yl)hydrazinylidene]methyl]-4-(4-propylcyclohexanecarbonyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate.

What is the SMILES notation for [2-[(E)-[methyl(quinoxalin-2-yl)hydrazinylidene]methyl]-4-(4-propylcyclohexanecarbonyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?

The canonical SMILES for [2-[(E)-[methyl(quinoxalin-2-yl)hydrazinylidene]methyl]-4-(4-propylcyclohexanecarbonyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate is C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)C3CCC(CCC)CC3)cc2/C=N/N(C)c2cnc3ccccc3n2)cc1.

What is the InChIKey of [2-[(E)-[methyl(quinoxalin-2-yl)hydrazinylidene]methyl]-4-(4-propylcyclohexanecarbonyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?

The InChIKey is TZWXYZVVHINBGX-HSPICKGMSA-N. The full InChI is InChI=1S/C42H48N4O7/c1-4-12-30-15-17-31(18-16-30)41(48)52-35-23-24-38(33(27-35)28-44-46(3)39-29-43-36-13-8-9-14-37(36)45-39)53-42(49)32-19-21-34(22-20-32)50-25-10-6-7-11-26-51-40(47)5-2/h5,8-9,13-14,19-24,27-31H,2,4,6-7,10-12,15-18,25-26H2,1,3H3/b44-28+.

What are the key properties of [2-[(E)-[methyl(quinoxalin-2-yl)hydrazinylidene]methyl]-4-(4-propylcyclohexanecarbonyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?

[2-[(E)-[methyl(quinoxalin-2-yl)hydrazinylidene]methyl]-4-(4-propylcyclohexanecarbonyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate has a molecular weight of 720.87 g/mol, XLogP of 8.50, 18 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(E)-[methyl(quinoxalin-2-yl)hydrazinylidene]methyl]-4-(4-propylcyclohexanecarbonyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate is sourced from PubChem (CID 171418213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).