ethyl 8-[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]octa-2,4-dienoate

C30H37F2NO3 — CID 54062144

About ethyl 8-[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]octa-2,4-dienoate

ethyl 8-[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]octa-2,4-dienoate (PubChem CID 54062144) has the molecular formula C30H37F2NO3 and a molecular weight of 497.63 g/mol. Its IUPAC name is ethyl 8-[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]octa-2,4-dienoate.

Molecular Properties

• Compound Name: ethyl 8-[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]octa-2,4-dienoate
• PubChem CID: 54062144
• Molecular Formula: C30H37F2NO3
• Molecular Weight: 497.63 g/mol
• Exact Mass: 497.27
• IUPAC Name: ethyl 8-[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]octa-2,4-dienoate
• SMILES: CCOC(=O)C=CC=CCCCC1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
• InChI: InChI=1S/C30H37F2NO3/c1-2-35-29(34)9-7-5-3-4-6-8-24-18-20-33(21-19-24)22-23-36-30(25-10-14-27(31)15-11-25)26-12-16-28(32)17-13-26/h3,5,7,9-17,24,30H,2,4,6,8,18-23H2,1H3
• InChIKey: MALUDGFNPLNPHN-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 38.77 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.63
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 8-[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]octa-2,4-dienoate?

The IUPAC name of ethyl 8-[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]octa-2,4-dienoate (CID 54062144) is ethyl 8-[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]octa-2,4-dienoate.

What is the SMILES notation for ethyl 8-[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]octa-2,4-dienoate?

The canonical SMILES for ethyl 8-[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]octa-2,4-dienoate is CCOC(=O)C=CC=CCCCC1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.

What is the InChIKey of ethyl 8-[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]octa-2,4-dienoate?

The InChIKey is MALUDGFNPLNPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F2NO3/c1-2-35-29(34)9-7-5-3-4-6-8-24-18-20-33(21-19-24)22-23-36-30(25-10-14-27(31)15-11-25)26-12-16-28(32)17-13-26/h3,5,7,9-17,24,30H,2,4,6,8,18-23H2,1H3.

What are the key properties of ethyl 8-[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]octa-2,4-dienoate?

ethyl 8-[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]octa-2,4-dienoate has a molecular weight of 497.63 g/mol, XLogP of 6.63, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 8-[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]octa-2,4-dienoate is sourced from PubChem (CID 54062144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).