[5-[2-[4-fluoro-2-(2-phenylethyl)phenoxy]ethyl]-1-methylpyrrolidin-3-yl] dodecanoate

C33H48FNO3 — CID 22106989

IUPAC[5-[2-[4-fluoro-2-(2-phenylethyl)phenoxy]ethyl]-1-methylpyrrolidin-3-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OC1CC(CCOc2ccc(F)cc2CCc2ccccc2)N(C)C1
InChIInChI=1S/C33H48FNO3/c1-3-4-5-6-7-8-9-10-14-17-33(36)38-31-25-30(35(2)26-31)22-23-37-32-21-20-29(34)24-28(32)19-18-27-15-12-11-13-16-27/h11-13,15-16,20-21,24,30-31H,3-10,14,17-19,22-23,25-26H2,1-2H3
InChIKeyRFOKCBCWGUPNHE-UHFFFAOYSA-N
MW525.75 g/mol
LogP7.92
Rot. Bonds18

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

[5-[2-[4-fluoro-2-(2-phenylethyl)phenoxy]ethyl]-1-methylpyrrolidin-3-yl] dodecanoate (PubChem CID 22106989) has the molecular formula C33H48FNO3 and a molecular weight of 525.75 g/mol. Its IUPAC name is [5-[2-[4-fluoro-2-(2-phenylethyl)phenoxy]ethyl]-1-methylpyrrolidin-3-yl] dodecanoate.

Molecular Properties

Compound Name[5-[2-[4-fluoro-2-(2-phenylethyl)phenoxy]ethyl]-1-methylpyrrolidin-3-yl] dodecanoate
PubChem CID22106989
Molecular FormulaC33H48FNO3
Molecular Weight525.75 g/mol
Exact Mass525.36
IUPAC Name[5-[2-[4-fluoro-2-(2-phenylethyl)phenoxy]ethyl]-1-methylpyrrolidin-3-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OC1CC(CCOc2ccc(F)cc2CCc2ccccc2)N(C)C1
InChIInChI=1S/C33H48FNO3/c1-3-4-5-6-7-8-9-10-14-17-33(36)38-31-25-30(35(2)26-31)22-23-37-32-21-20-29(34)24-28(32)19-18-27-15-12-11-13-16-27/h11-13,15-16,20-21,24,30-31H,3-10,14,17-19,22-23,25-26H2,1-2H3
InChIKeyRFOKCBCWGUPNHE-UHFFFAOYSA-N
XLogP7.92
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.75
LogP ≤ 57.92
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-phenylethyl)phenoxy]ethyl]-1-methylpyrrolidin-3-yl] dodecanoate?
The IUPAC name of [5-[2-[4-fluoro-2-(2-phenylethyl)phenoxy]ethyl]-1-methylpyrrolidin-3-yl] dodecanoate (CID 22106989) is [5-[2-[4-fluoro-2-(2-phenylethyl)phenoxy]ethyl]-1-methylpyrrolidin-3-yl] dodecanoate.
What is the SMILES notation for [5-[2-[4-fluoro-2-(2-phenylethyl)phenoxy]ethyl]-1-methylpyrrolidin-3-yl] dodecanoate?
The canonical SMILES for [5-[2-[4-fluoro-2-(2-phenylethyl)phenoxy]ethyl]-1-methylpyrrolidin-3-yl] dodecanoate is CCCCCCCCCCCC(=O)OC1CC(CCOc2ccc(F)cc2CCc2ccccc2)N(C)C1.
What is the InChIKey of [5-[2-[4-fluoro-2-(2-phenylethyl)phenoxy]ethyl]-1-methylpyrrolidin-3-yl] dodecanoate?
The InChIKey is RFOKCBCWGUPNHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48FNO3/c1-3-4-5-6-7-8-9-10-14-17-33(36)38-31-25-30(35(2)26-31)22-23-37-32-21-20-29(34)24-28(32)19-18-27-15-12-11-13-16-27/h11-13,15-16,20-21,24,30-31H,3-10,14,17-19,22-23,25-26H2,1-2H3.
What are the key properties of [5-[2-[4-fluoro-2-(2-phenylethyl)phenoxy]ethyl]-1-methylpyrrolidin-3-yl] dodecanoate?
[5-[2-[4-fluoro-2-(2-phenylethyl)phenoxy]ethyl]-1-methylpyrrolidin-3-yl] dodecanoate has a molecular weight of 525.75 g/mol, XLogP of 7.92, 18 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-phenylethyl)phenoxy]ethyl]-1-methylpyrrolidin-3-yl] dodecanoate is sourced from PubChem (CID 22106989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).