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

C34H50FNO4 — CID 22106949

IUPAC[5-[2-[4-fluoro-2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OC1CC(CCOc2ccc(F)cc2CCc2cccc(OC)c2)N(C)C1
InChIInChI=1S/C34H50FNO4/c1-4-5-6-7-8-9-10-11-12-16-34(37)40-32-25-30(36(2)26-32)21-22-39-33-20-19-29(35)24-28(33)18-17-27-14-13-15-31(23-27)38-3/h13-15,19-20,23-24,30,32H,4-12,16-18,21-22,25-26H2,1-3H3
InChIKeyNNFLFLMERNSUMI-UHFFFAOYSA-N
MW555.78 g/mol
LogP7.93
Rot. Bonds19

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

[5-[2-[4-fluoro-2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] dodecanoate (PubChem CID 22106949) has the molecular formula C34H50FNO4 and a molecular weight of 555.78 g/mol. Its IUPAC name is [5-[2-[4-fluoro-2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] dodecanoate.

Molecular Properties

Compound Name[5-[2-[4-fluoro-2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] dodecanoate
PubChem CID22106949
Molecular FormulaC34H50FNO4
Molecular Weight555.78 g/mol
Exact Mass555.37
IUPAC Name[5-[2-[4-fluoro-2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OC1CC(CCOc2ccc(F)cc2CCc2cccc(OC)c2)N(C)C1
InChIInChI=1S/C34H50FNO4/c1-4-5-6-7-8-9-10-11-12-16-34(37)40-32-25-30(36(2)26-32)21-22-39-33-20-19-29(35)24-28(33)18-17-27-14-13-15-31(23-27)38-3/h13-15,19-20,23-24,30,32H,4-12,16-18,21-22,25-26H2,1-3H3
InChIKeyNNFLFLMERNSUMI-UHFFFAOYSA-N
XLogP7.93
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.78
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] dodecanoate?
The IUPAC name of [5-[2-[4-fluoro-2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] dodecanoate (CID 22106949) is [5-[2-[4-fluoro-2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] dodecanoate.
What is the SMILES notation for [5-[2-[4-fluoro-2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] dodecanoate?
The canonical SMILES for [5-[2-[4-fluoro-2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] dodecanoate is CCCCCCCCCCCC(=O)OC1CC(CCOc2ccc(F)cc2CCc2cccc(OC)c2)N(C)C1.
What is the InChIKey of [5-[2-[4-fluoro-2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] dodecanoate?
The InChIKey is NNFLFLMERNSUMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50FNO4/c1-4-5-6-7-8-9-10-11-12-16-34(37)40-32-25-30(36(2)26-32)21-22-39-33-20-19-29(35)24-28(33)18-17-27-14-13-15-31(23-27)38-3/h13-15,19-20,23-24,30,32H,4-12,16-18,21-22,25-26H2,1-3H3.
What are the key properties of [5-[2-[4-fluoro-2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] dodecanoate?
[5-[2-[4-fluoro-2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] dodecanoate has a molecular weight of 555.78 g/mol, XLogP of 7.93, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-[4-fluoro-2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] dodecanoate is sourced from PubChem (CID 22106949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).