[5-[2-[4-fluoro-2-[2-(4-fluorophenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] hexadecanoate

C37H55F2NO3 — CID 22106939

IUPAC[5-[2-[4-fluoro-2-[2-(4-fluorophenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC1CC(CCOc2ccc(F)cc2CCc2ccc(F)cc2)N(C)C1
InChIInChI=1S/C37H55F2NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-37(41)43-35-28-34(40(2)29-35)25-26-42-36-24-23-33(39)27-31(36)20-17-30-18-21-32(38)22-19-30/h18-19,21-24,27,34-35H,3-17,20,25-26,28-29H2,1-2H3
InChIKeyVZDNRIUZTINTBX-UHFFFAOYSA-N
MW599.85 g/mol
LogP9.62
Rot. Bonds22

About [5-[2-[4-fluoro-2-[2-(4-fluorophenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] hexadecanoate

[5-[2-[4-fluoro-2-[2-(4-fluorophenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] hexadecanoate (PubChem CID 22106939) has the molecular formula C37H55F2NO3 and a molecular weight of 599.85 g/mol. Its IUPAC name is [5-[2-[4-fluoro-2-[2-(4-fluorophenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] hexadecanoate.

Molecular Properties

Compound Name[5-[2-[4-fluoro-2-[2-(4-fluorophenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] hexadecanoate
PubChem CID22106939
Molecular FormulaC37H55F2NO3
Molecular Weight599.85 g/mol
Exact Mass599.42
IUPAC Name[5-[2-[4-fluoro-2-[2-(4-fluorophenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC1CC(CCOc2ccc(F)cc2CCc2ccc(F)cc2)N(C)C1
InChIInChI=1S/C37H55F2NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-37(41)43-35-28-34(40(2)29-35)25-26-42-36-24-23-33(39)27-31(36)20-17-30-18-21-32(38)22-19-30/h18-19,21-24,27,34-35H,3-17,20,25-26,28-29H2,1-2H3
InChIKeyVZDNRIUZTINTBX-UHFFFAOYSA-N
XLogP9.62
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.85
LogP ≤ 59.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[2-[4-fluoro-2-[2-(4-fluorophenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] hexadecanoate?
The IUPAC name of [5-[2-[4-fluoro-2-[2-(4-fluorophenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] hexadecanoate (CID 22106939) is [5-[2-[4-fluoro-2-[2-(4-fluorophenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] hexadecanoate.
What is the SMILES notation for [5-[2-[4-fluoro-2-[2-(4-fluorophenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] hexadecanoate?
The canonical SMILES for [5-[2-[4-fluoro-2-[2-(4-fluorophenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC1CC(CCOc2ccc(F)cc2CCc2ccc(F)cc2)N(C)C1.
What is the InChIKey of [5-[2-[4-fluoro-2-[2-(4-fluorophenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] hexadecanoate?
The InChIKey is VZDNRIUZTINTBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H55F2NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-37(41)43-35-28-34(40(2)29-35)25-26-42-36-24-23-33(39)27-31(36)20-17-30-18-21-32(38)22-19-30/h18-19,21-24,27,34-35H,3-17,20,25-26,28-29H2,1-2H3.
What are the key properties of [5-[2-[4-fluoro-2-[2-(4-fluorophenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] hexadecanoate?
[5-[2-[4-fluoro-2-[2-(4-fluorophenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] hexadecanoate has a molecular weight of 599.85 g/mol, XLogP of 9.62, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-[4-fluoro-2-[2-(4-fluorophenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] hexadecanoate is sourced from PubChem (CID 22106939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).