[4-[2-methyl-4-[[4-(2-prop-2-enoyloxyethyl)phenyl]diazenyl]phenoxy]carbonylphenyl] 4-[10-(2-methylbutanoyloxy)decoxy]benzoate

C47H54N2O9 — CID 153445037

About [4-[2-methyl-4-[[4-(2-prop-2-enoyloxyethyl)phenyl]diazenyl]phenoxy]carbonylphenyl] 4-[10-(2-methylbutanoyloxy)decoxy]benzoate

[4-[2-methyl-4-[[4-(2-prop-2-enoyloxyethyl)phenyl]diazenyl]phenoxy]carbonylphenyl] 4-[10-(2-methylbutanoyloxy)decoxy]benzoate (PubChem CID 153445037) has the molecular formula C47H54N2O9 and a molecular weight of 790.95 g/mol. Its IUPAC name is [4-[2-methyl-4-[[4-(2-prop-2-enoyloxyethyl)phenyl]diazenyl]phenoxy]carbonylphenyl] 4-[10-(2-methylbutanoyloxy)decoxy]benzoate.

Molecular Properties

• Compound Name: [4-[2-methyl-4-[[4-(2-prop-2-enoyloxyethyl)phenyl]diazenyl]phenoxy]carbonylphenyl] 4-[10-(2-methylbutanoyloxy)decoxy]benzoate
• PubChem CID: 153445037
• Molecular Formula: C47H54N2O9
• Molecular Weight: 790.95 g/mol
• Exact Mass: 790.38
• IUPAC Name: [4-[2-methyl-4-[[4-(2-prop-2-enoyloxyethyl)phenyl]diazenyl]phenoxy]carbonylphenyl] 4-[10-(2-methylbutanoyloxy)decoxy]benzoate
• SMILES: C=CC(=O)OCCc1ccc(/N=N/c2ccc(OC(=O)c3ccc(OC(=O)c4ccc(OCCCCCCCCCCOC(=O)C(C)CC)cc4)cc3)c(C)c2)cc1
• InChI: InChI=1S/C47H54N2O9/c1-5-34(3)45(51)56-31-14-12-10-8-7-9-11-13-30-54-41-24-17-37(18-25-41)46(52)57-42-26-19-38(20-27-42)47(53)58-43-28-23-40(33-35(43)4)49-48-39-21-15-36(16-22-39)29-32-55-44(50)6-2/h6,15-28,33-34H,2,5,7-14,29-32H2,1,3-4H3/b49-48+
• InChIKey: AUKDEGUMYRLCHH-DSIMXMMZSA-N
• XLogP: 11.21
• TPSA: 139.15 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 24
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	790.95
LogP ≤ 5	11.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[2-methyl-4-[[4-(2-prop-2-enoyloxyethyl)phenyl]diazenyl]phenoxy]carbonylphenyl] 4-[10-(2-methylbutanoyloxy)decoxy]benzoate?

The IUPAC name of [4-[2-methyl-4-[[4-(2-prop-2-enoyloxyethyl)phenyl]diazenyl]phenoxy]carbonylphenyl] 4-[10-(2-methylbutanoyloxy)decoxy]benzoate (CID 153445037) is [4-[2-methyl-4-[[4-(2-prop-2-enoyloxyethyl)phenyl]diazenyl]phenoxy]carbonylphenyl] 4-[10-(2-methylbutanoyloxy)decoxy]benzoate.

What is the SMILES notation for [4-[2-methyl-4-[[4-(2-prop-2-enoyloxyethyl)phenyl]diazenyl]phenoxy]carbonylphenyl] 4-[10-(2-methylbutanoyloxy)decoxy]benzoate?

The canonical SMILES for [4-[2-methyl-4-[[4-(2-prop-2-enoyloxyethyl)phenyl]diazenyl]phenoxy]carbonylphenyl] 4-[10-(2-methylbutanoyloxy)decoxy]benzoate is C=CC(=O)OCCc1ccc(/N=N/c2ccc(OC(=O)c3ccc(OC(=O)c4ccc(OCCCCCCCCCCOC(=O)C(C)CC)cc4)cc3)c(C)c2)cc1.

What is the InChIKey of [4-[2-methyl-4-[[4-(2-prop-2-enoyloxyethyl)phenyl]diazenyl]phenoxy]carbonylphenyl] 4-[10-(2-methylbutanoyloxy)decoxy]benzoate?

The InChIKey is AUKDEGUMYRLCHH-DSIMXMMZSA-N. The full InChI is InChI=1S/C47H54N2O9/c1-5-34(3)45(51)56-31-14-12-10-8-7-9-11-13-30-54-41-24-17-37(18-25-41)46(52)57-42-26-19-38(20-27-42)47(53)58-43-28-23-40(33-35(43)4)49-48-39-21-15-36(16-22-39)29-32-55-44(50)6-2/h6,15-28,33-34H,2,5,7-14,29-32H2,1,3-4H3/b49-48+.

What are the key properties of [4-[2-methyl-4-[[4-(2-prop-2-enoyloxyethyl)phenyl]diazenyl]phenoxy]carbonylphenyl] 4-[10-(2-methylbutanoyloxy)decoxy]benzoate?

[4-[2-methyl-4-[[4-(2-prop-2-enoyloxyethyl)phenyl]diazenyl]phenoxy]carbonylphenyl] 4-[10-(2-methylbutanoyloxy)decoxy]benzoate has a molecular weight of 790.95 g/mol, XLogP of 11.21, 24 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-methyl-4-[[4-(2-prop-2-enoyloxyethyl)phenyl]diazenyl]phenoxy]carbonylphenyl] 4-[10-(2-methylbutanoyloxy)decoxy]benzoate is sourced from PubChem (CID 153445037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).