ethyl 4-[7-ethoxy-7-oxo-2-[(E)-2-[3-(5-phenylpentoxy)-2-pyridinyl]ethenyl]heptyl]benzoate

C36H45NO5 — CID 59210742

About ethyl 4-[7-ethoxy-7-oxo-2-[(E)-2-[3-(5-phenylpentoxy)-2-pyridinyl]ethenyl]heptyl]benzoate

ethyl 4-[7-ethoxy-7-oxo-2-[(E)-2-[3-(5-phenylpentoxy)-2-pyridinyl]ethenyl]heptyl]benzoate (PubChem CID 59210742) has the molecular formula C36H45NO5 and a molecular weight of 571.76 g/mol. Its IUPAC name is ethyl 4-[7-ethoxy-7-oxo-2-[(E)-2-[3-(5-phenylpentoxy)-2-pyridinyl]ethenyl]heptyl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[7-ethoxy-7-oxo-2-[(E)-2-[3-(5-phenylpentoxy)-2-pyridinyl]ethenyl]heptyl]benzoate
• PubChem CID: 59210742
• Molecular Formula: C36H45NO5
• Molecular Weight: 571.76 g/mol
• Exact Mass: 571.33
• IUPAC Name: ethyl 4-[7-ethoxy-7-oxo-2-[(E)-2-[3-(5-phenylpentoxy)-2-pyridinyl]ethenyl]heptyl]benzoate
• SMILES: CCOC(=O)CCCCC(/C=C/c1ncccc1OCCCCCc1ccccc1)Cc1ccc(C(=O)OCC)cc1
• InChI: InChI=1S/C36H45NO5/c1-3-40-35(38)19-11-10-17-30(28-31-20-23-32(24-21-31)36(39)41-4-2)22-25-33-34(18-13-26-37-33)42-27-12-6-9-16-29-14-7-5-8-15-29/h5,7-8,13-15,18,20-26,30H,3-4,6,9-12,16-17,19,27-28H2,1-2H3/b25-22+
• InChIKey: JUQFQSPOXOONGV-YYDJUVGSSA-N
• XLogP: 8.05
• TPSA: 74.72 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.76
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[7-ethoxy-7-oxo-2-[(E)-2-[3-(5-phenylpentoxy)-2-pyridinyl]ethenyl]heptyl]benzoate?

The IUPAC name of ethyl 4-[7-ethoxy-7-oxo-2-[(E)-2-[3-(5-phenylpentoxy)-2-pyridinyl]ethenyl]heptyl]benzoate (CID 59210742) is ethyl 4-[7-ethoxy-7-oxo-2-[(E)-2-[3-(5-phenylpentoxy)-2-pyridinyl]ethenyl]heptyl]benzoate.

What is the SMILES notation for ethyl 4-[7-ethoxy-7-oxo-2-[(E)-2-[3-(5-phenylpentoxy)-2-pyridinyl]ethenyl]heptyl]benzoate?

The canonical SMILES for ethyl 4-[7-ethoxy-7-oxo-2-[(E)-2-[3-(5-phenylpentoxy)-2-pyridinyl]ethenyl]heptyl]benzoate is CCOC(=O)CCCCC(/C=C/c1ncccc1OCCCCCc1ccccc1)Cc1ccc(C(=O)OCC)cc1.

What is the InChIKey of ethyl 4-[7-ethoxy-7-oxo-2-[(E)-2-[3-(5-phenylpentoxy)-2-pyridinyl]ethenyl]heptyl]benzoate?

The InChIKey is JUQFQSPOXOONGV-YYDJUVGSSA-N. The full InChI is InChI=1S/C36H45NO5/c1-3-40-35(38)19-11-10-17-30(28-31-20-23-32(24-21-31)36(39)41-4-2)22-25-33-34(18-13-26-37-33)42-27-12-6-9-16-29-14-7-5-8-15-29/h5,7-8,13-15,18,20-26,30H,3-4,6,9-12,16-17,19,27-28H2,1-2H3/b25-22+.

What are the key properties of ethyl 4-[7-ethoxy-7-oxo-2-[(E)-2-[3-(5-phenylpentoxy)-2-pyridinyl]ethenyl]heptyl]benzoate?

ethyl 4-[7-ethoxy-7-oxo-2-[(E)-2-[3-(5-phenylpentoxy)-2-pyridinyl]ethenyl]heptyl]benzoate has a molecular weight of 571.76 g/mol, XLogP of 8.05, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[7-ethoxy-7-oxo-2-[(E)-2-[3-(5-phenylpentoxy)-2-pyridinyl]ethenyl]heptyl]benzoate is sourced from PubChem (CID 59210742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).