3-[3-[(3-benzoyl-2,6-dihydroxyphenyl)diazenyl]-2-methylphenyl]propyl prop-2-enoate

C26H24N2O5 — CID 141455343

About 3-[3-[(3-benzoyl-2,6-dihydroxyphenyl)diazenyl]-2-methylphenyl]propyl prop-2-enoate

3-[3-[(3-benzoyl-2,6-dihydroxyphenyl)diazenyl]-2-methylphenyl]propyl prop-2-enoate (PubChem CID 141455343) has the molecular formula C26H24N2O5 and a molecular weight of 444.49 g/mol. Its IUPAC name is 3-[3-[(3-benzoyl-2,6-dihydroxyphenyl)diazenyl]-2-methylphenyl]propyl prop-2-enoate.

Molecular Properties

• Compound Name: 3-[3-[(3-benzoyl-2,6-dihydroxyphenyl)diazenyl]-2-methylphenyl]propyl prop-2-enoate
• PubChem CID: 141455343
• Molecular Formula: C26H24N2O5
• Molecular Weight: 444.49 g/mol
• Exact Mass: 444.17
• IUPAC Name: 3-[3-[(3-benzoyl-2,6-dihydroxyphenyl)diazenyl]-2-methylphenyl]propyl prop-2-enoate
• SMILES: C=CC(=O)OCCCc1cccc(/N=N/c2c(O)ccc(C(=O)c3ccccc3)c2O)c1C
• InChI: InChI=1S/C26H24N2O5/c1-3-23(30)33-16-8-12-18-11-7-13-21(17(18)2)27-28-24-22(29)15-14-20(26(24)32)25(31)19-9-5-4-6-10-19/h3-7,9-11,13-15,29,32H,1,8,12,16H2,2H3/b28-27+
• InChIKey: XLRGSASAYYELCS-BYYHNAKLSA-N
• XLogP: 5.71
• TPSA: 108.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.49
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3-benzoyl-2,6-dihydroxyphenyl)diazenyl]-2-methylphenyl]propyl prop-2-enoate?

The IUPAC name of 3-[3-[(3-benzoyl-2,6-dihydroxyphenyl)diazenyl]-2-methylphenyl]propyl prop-2-enoate (CID 141455343) is 3-[3-[(3-benzoyl-2,6-dihydroxyphenyl)diazenyl]-2-methylphenyl]propyl prop-2-enoate.

What is the SMILES notation for 3-[3-[(3-benzoyl-2,6-dihydroxyphenyl)diazenyl]-2-methylphenyl]propyl prop-2-enoate?

The canonical SMILES for 3-[3-[(3-benzoyl-2,6-dihydroxyphenyl)diazenyl]-2-methylphenyl]propyl prop-2-enoate is C=CC(=O)OCCCc1cccc(/N=N/c2c(O)ccc(C(=O)c3ccccc3)c2O)c1C.

What is the InChIKey of 3-[3-[(3-benzoyl-2,6-dihydroxyphenyl)diazenyl]-2-methylphenyl]propyl prop-2-enoate?

The InChIKey is XLRGSASAYYELCS-BYYHNAKLSA-N. The full InChI is InChI=1S/C26H24N2O5/c1-3-23(30)33-16-8-12-18-11-7-13-21(17(18)2)27-28-24-22(29)15-14-20(26(24)32)25(31)19-9-5-4-6-10-19/h3-7,9-11,13-15,29,32H,1,8,12,16H2,2H3/b28-27+.

What are the key properties of 3-[3-[(3-benzoyl-2,6-dihydroxyphenyl)diazenyl]-2-methylphenyl]propyl prop-2-enoate?

3-[3-[(3-benzoyl-2,6-dihydroxyphenyl)diazenyl]-2-methylphenyl]propyl prop-2-enoate has a molecular weight of 444.49 g/mol, XLogP of 5.71, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(3-benzoyl-2,6-dihydroxyphenyl)diazenyl]-2-methylphenyl]propyl prop-2-enoate is sourced from PubChem (CID 141455343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).