N-[2-[4-[(5-benzoyl-2-ethoxy-4-hydroxyphenyl)diazenyl]phenyl]ethyl]-2-methylprop-2-enamide

C27H27N3O4 — CID 136646297

About N-[2-[4-[(5-benzoyl-2-ethoxy-4-hydroxyphenyl)diazenyl]phenyl]ethyl]-2-methylprop-2-enamide

N-[2-[4-[(5-benzoyl-2-ethoxy-4-hydroxyphenyl)diazenyl]phenyl]ethyl]-2-methylprop-2-enamide (PubChem CID 136646297) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is N-[2-[4-[(5-benzoyl-2-ethoxy-4-hydroxyphenyl)diazenyl]phenyl]ethyl]-2-methylprop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[4-[(5-benzoyl-2-ethoxy-4-hydroxyphenyl)diazenyl]phenyl]ethyl]-2-methylprop-2-enamide
• PubChem CID: 136646297
• Molecular Formula: C27H27N3O4
• Molecular Weight: 457.53 g/mol
• Exact Mass: 457.20
• IUPAC Name: N-[2-[4-[(5-benzoyl-2-ethoxy-4-hydroxyphenyl)diazenyl]phenyl]ethyl]-2-methylprop-2-enamide
• SMILES: C=C(C)C(=O)NCCc1ccc(/N=N/c2cc(C(=O)c3ccccc3)c(O)cc2OCC)cc1
• InChI: InChI=1S/C27H27N3O4/c1-4-34-25-17-24(31)22(26(32)20-8-6-5-7-9-20)16-23(25)30-29-21-12-10-19(11-13-21)14-15-28-27(33)18(2)3/h5-13,16-17,31H,2,4,14-15H2,1,3H3,(H,28,33)/b30-29+
• InChIKey: PKQGQSXJXUGXHA-QVIHXGFCSA-N
• XLogP: 5.67
• TPSA: 100.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.53
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', '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 N-[2-[4-[(5-benzoyl-2-ethoxy-4-hydroxyphenyl)diazenyl]phenyl]ethyl]-2-methylprop-2-enamide?

The IUPAC name of N-[2-[4-[(5-benzoyl-2-ethoxy-4-hydroxyphenyl)diazenyl]phenyl]ethyl]-2-methylprop-2-enamide (CID 136646297) is N-[2-[4-[(5-benzoyl-2-ethoxy-4-hydroxyphenyl)diazenyl]phenyl]ethyl]-2-methylprop-2-enamide.

What is the SMILES notation for N-[2-[4-[(5-benzoyl-2-ethoxy-4-hydroxyphenyl)diazenyl]phenyl]ethyl]-2-methylprop-2-enamide?

The canonical SMILES for N-[2-[4-[(5-benzoyl-2-ethoxy-4-hydroxyphenyl)diazenyl]phenyl]ethyl]-2-methylprop-2-enamide is C=C(C)C(=O)NCCc1ccc(/N=N/c2cc(C(=O)c3ccccc3)c(O)cc2OCC)cc1.

What is the InChIKey of N-[2-[4-[(5-benzoyl-2-ethoxy-4-hydroxyphenyl)diazenyl]phenyl]ethyl]-2-methylprop-2-enamide?

The InChIKey is PKQGQSXJXUGXHA-QVIHXGFCSA-N. The full InChI is InChI=1S/C27H27N3O4/c1-4-34-25-17-24(31)22(26(32)20-8-6-5-7-9-20)16-23(25)30-29-21-12-10-19(11-13-21)14-15-28-27(33)18(2)3/h5-13,16-17,31H,2,4,14-15H2,1,3H3,(H,28,33)/b30-29+.

What are the key properties of N-[2-[4-[(5-benzoyl-2-ethoxy-4-hydroxyphenyl)diazenyl]phenyl]ethyl]-2-methylprop-2-enamide?

N-[2-[4-[(5-benzoyl-2-ethoxy-4-hydroxyphenyl)diazenyl]phenyl]ethyl]-2-methylprop-2-enamide has a molecular weight of 457.53 g/mol, XLogP of 5.67, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[(5-benzoyl-2-ethoxy-4-hydroxyphenyl)diazenyl]phenyl]ethyl]-2-methylprop-2-enamide is sourced from PubChem (CID 136646297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).