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

C30H37F2NO3 — CID 54062144

IUPACethyl 8-[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]octa-2,4-dienoate
SMILESCCOC(=O)C=CC=CCCCC1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=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
InChIKeyMALUDGFNPLNPHN-UHFFFAOYSA-N
MW497.63 g/mol
LogP6.63
Rot. Bonds13

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 Nameethyl 8-[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]octa-2,4-dienoate
PubChem CID54062144
Molecular FormulaC30H37F2NO3
Molecular Weight497.63 g/mol
Exact Mass497.27
IUPAC Nameethyl 8-[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]octa-2,4-dienoate
SMILESCCOC(=O)C=CC=CCCCC1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=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
InChIKeyMALUDGFNPLNPHN-UHFFFAOYSA-N
XLogP6.63
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.63
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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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).