propyl 5-[[(4-methylphenyl)methylidenehydrazinylidene]methyl]-2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butyl]peroxybenzoate

C28H32N2O8 — CID 123601726

About propyl 5-[[(4-methylphenyl)methylidenehydrazinylidene]methyl]-2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butyl]peroxybenzoate

propyl 5-[[(4-methylphenyl)methylidenehydrazinylidene]methyl]-2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butyl]peroxybenzoate (PubChem CID 123601726) has the molecular formula C28H32N2O8 and a molecular weight of 524.57 g/mol. Its IUPAC name is propyl 5-[[(4-methylphenyl)methylidenehydrazinylidene]methyl]-2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butyl]peroxybenzoate.

Molecular Properties

• Compound Name: propyl 5-[[(4-methylphenyl)methylidenehydrazinylidene]methyl]-2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butyl]peroxybenzoate
• PubChem CID: 123601726
• Molecular Formula: C28H32N2O8
• Molecular Weight: 524.57 g/mol
• Exact Mass: 524.22
• IUPAC Name: propyl 5-[[(4-methylphenyl)methylidenehydrazinylidene]methyl]-2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butyl]peroxybenzoate
• SMILES: C=CC(=O)OCCOC(=O)CCCOOc1ccc(C=NN=Cc2ccc(C)cc2)cc1C(=O)OCCC
• InChI: InChI=1S/C28H32N2O8/c1-4-14-36-28(33)24-18-23(20-30-29-19-22-10-8-21(3)9-11-22)12-13-25(24)38-37-15-6-7-27(32)35-17-16-34-26(31)5-2/h5,8-13,18-20H,2,4,6-7,14-17H2,1,3H3
• InChIKey: XSNJJWGXJMZAAR-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 122.08 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.57
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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 propyl 5-[[(4-methylphenyl)methylidenehydrazinylidene]methyl]-2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butyl]peroxybenzoate?

The IUPAC name of propyl 5-[[(4-methylphenyl)methylidenehydrazinylidene]methyl]-2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butyl]peroxybenzoate (CID 123601726) is propyl 5-[[(4-methylphenyl)methylidenehydrazinylidene]methyl]-2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butyl]peroxybenzoate.

What is the SMILES notation for propyl 5-[[(4-methylphenyl)methylidenehydrazinylidene]methyl]-2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butyl]peroxybenzoate?

The canonical SMILES for propyl 5-[[(4-methylphenyl)methylidenehydrazinylidene]methyl]-2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butyl]peroxybenzoate is C=CC(=O)OCCOC(=O)CCCOOc1ccc(C=NN=Cc2ccc(C)cc2)cc1C(=O)OCCC.

What is the InChIKey of propyl 5-[[(4-methylphenyl)methylidenehydrazinylidene]methyl]-2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butyl]peroxybenzoate?

The InChIKey is XSNJJWGXJMZAAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O8/c1-4-14-36-28(33)24-18-23(20-30-29-19-22-10-8-21(3)9-11-22)12-13-25(24)38-37-15-6-7-27(32)35-17-16-34-26(31)5-2/h5,8-13,18-20H,2,4,6-7,14-17H2,1,3H3.

What are the key properties of propyl 5-[[(4-methylphenyl)methylidenehydrazinylidene]methyl]-2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butyl]peroxybenzoate?

propyl 5-[[(4-methylphenyl)methylidenehydrazinylidene]methyl]-2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butyl]peroxybenzoate has a molecular weight of 524.57 g/mol, XLogP of 4.38, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 5-[[(4-methylphenyl)methylidenehydrazinylidene]methyl]-2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butyl]peroxybenzoate is sourced from PubChem (CID 123601726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).