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

C34H49F2NO4 — CID 22106938

IUPAC[5-[2-[4-fluoro-2-[2-(4-fluoro-3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OC1CC(CCOc2ccc(F)cc2CCc2ccc(F)c(OC)c2)N(C)C1
InChIInChI=1S/C34H49F2NO4/c1-4-5-6-7-8-9-10-11-12-13-34(38)41-30-24-29(37(2)25-30)20-21-40-32-19-17-28(35)23-27(32)16-14-26-15-18-31(36)33(22-26)39-3/h15,17-19,22-23,29-30H,4-14,16,20-21,24-25H2,1-3H3
InChIKeyWUZYATLUIBRUDU-UHFFFAOYSA-N
MW573.77 g/mol
LogP8.06
Rot. Bonds19

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

[5-[2-[4-fluoro-2-[2-(4-fluoro-3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] dodecanoate (PubChem CID 22106938) has the molecular formula C34H49F2NO4 and a molecular weight of 573.77 g/mol. Its IUPAC name is [5-[2-[4-fluoro-2-[2-(4-fluoro-3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] dodecanoate.

Molecular Properties

Compound Name[5-[2-[4-fluoro-2-[2-(4-fluoro-3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] dodecanoate
PubChem CID22106938
Molecular FormulaC34H49F2NO4
Molecular Weight573.77 g/mol
Exact Mass573.36
IUPAC Name[5-[2-[4-fluoro-2-[2-(4-fluoro-3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OC1CC(CCOc2ccc(F)cc2CCc2ccc(F)c(OC)c2)N(C)C1
InChIInChI=1S/C34H49F2NO4/c1-4-5-6-7-8-9-10-11-12-13-34(38)41-30-24-29(37(2)25-30)20-21-40-32-19-17-28(35)23-27(32)16-14-26-15-18-31(36)33(22-26)39-3/h15,17-19,22-23,29-30H,4-14,16,20-21,24-25H2,1-3H3
InChIKeyWUZYATLUIBRUDU-UHFFFAOYSA-N
XLogP8.06
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.77
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-((S)-2-(3-hydroxy-4-(3-phenoxyphenyl)butyl)-5-oxopyrrolidin-1-yl)heptanoic acid
CID 10275911
R-102444
CID 10256696
methyl (1R,5S)-8-methyl-3-(3-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 46904724
(4S)-3-[(2R,3S)-3-cyclopropyl-2-fluoro-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]-2-methylpropanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 134465878
4-((1-(3-(3-(4-fluorophenoxy)phenyl)propanoyl)pyrrolidin-3-yl)oxy)-6-methyl-2H-pyran-2-one
CID 76151385
Mono(1-((2-(2-phenylethyl)phenoxy)methyl)-2-(1-pyrrolidinyl)ethyl) pentanedioate
CID 3029706
(2R,4R)-2-[2-{4-fluoro-2-[2-(3-methoxyphenyl)ethyl]phenoxy}ethyl]-4-hydroxy-1-methylpyrrolidine
CID 9822801
2-[2-Benzyl-4-(4,4,4-trifluoro-3-oxobutyl)phenoxy]ethyl-dodecyl-(2-ethoxy-2-oxoethyl)-methylazanium
CID 18319124
5-[2-[2-[2-(3-Fluorophenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ol
CID 19423964
5-[2-[2-[2-[3-(Difluoromethoxy)phenyl]ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ol
CID 19424023
Ethyl 2-[2-[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]ethyl]pyrrolidine-1-carboxylate
CID 22067773
[5-[2-[2-[2-(3,4-Difluorophenyl)ethyl]-4-fluorophenoxy]ethyl]-1-methylpyrrolidin-3-yl] dodecanoate
CID 22106901

Frequently Asked Questions

What is the IUPAC name of [5-[2-[4-fluoro-2-[2-(4-fluoro-3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] dodecanoate?
The IUPAC name of [5-[2-[4-fluoro-2-[2-(4-fluoro-3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] dodecanoate (CID 22106938) is [5-[2-[4-fluoro-2-[2-(4-fluoro-3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] dodecanoate.
What is the SMILES notation for [5-[2-[4-fluoro-2-[2-(4-fluoro-3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] dodecanoate?
The canonical SMILES for [5-[2-[4-fluoro-2-[2-(4-fluoro-3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] dodecanoate is CCCCCCCCCCCC(=O)OC1CC(CCOc2ccc(F)cc2CCc2ccc(F)c(OC)c2)N(C)C1.
What is the InChIKey of [5-[2-[4-fluoro-2-[2-(4-fluoro-3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] dodecanoate?
The InChIKey is WUZYATLUIBRUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49F2NO4/c1-4-5-6-7-8-9-10-11-12-13-34(38)41-30-24-29(37(2)25-30)20-21-40-32-19-17-28(35)23-27(32)16-14-26-15-18-31(36)33(22-26)39-3/h15,17-19,22-23,29-30H,4-14,16,20-21,24-25H2,1-3H3.
What are the key properties of [5-[2-[4-fluoro-2-[2-(4-fluoro-3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] dodecanoate?
[5-[2-[4-fluoro-2-[2-(4-fluoro-3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] dodecanoate has a molecular weight of 573.77 g/mol, XLogP of 8.06, 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-(4-fluoro-3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] dodecanoate is sourced from PubChem (CID 22106938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).