[5-[2-[2-[4-(3-methoxyphenyl)butyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] decanoate

C34H51NO4 — CID 139719888

IUPAC[5-[2-[2-[4-(3-methoxyphenyl)butyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] decanoate
SMILESCCCCCCCCCC(=O)OC1CC(CCOc2ccccc2CCCCc2cccc(OC)c2)N(C)C1
InChIInChI=1S/C34H51NO4/c1-4-5-6-7-8-9-10-22-34(36)39-32-26-30(35(2)27-32)23-24-38-33-21-14-13-19-29(33)18-12-11-16-28-17-15-20-31(25-28)37-3/h13-15,17,19-21,25,30,32H,4-12,16,18,22-24,26-27H2,1-3H3
InChIKeyAUXAOESJYDWGAK-UHFFFAOYSA-N
MW537.79 g/mol
LogP7.79
Rot. Bonds19

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

[5-[2-[2-[4-(3-methoxyphenyl)butyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] decanoate (PubChem CID 139719888) has the molecular formula C34H51NO4 and a molecular weight of 537.79 g/mol. Its IUPAC name is [5-[2-[2-[4-(3-methoxyphenyl)butyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] decanoate.

Molecular Properties

Compound Name[5-[2-[2-[4-(3-methoxyphenyl)butyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] decanoate
PubChem CID139719888
Molecular FormulaC34H51NO4
Molecular Weight537.79 g/mol
Exact Mass537.38
IUPAC Name[5-[2-[2-[4-(3-methoxyphenyl)butyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] decanoate
SMILESCCCCCCCCCC(=O)OC1CC(CCOc2ccccc2CCCCc2cccc(OC)c2)N(C)C1
InChIInChI=1S/C34H51NO4/c1-4-5-6-7-8-9-10-22-34(36)39-32-26-30(35(2)27-32)23-24-38-33-21-14-13-19-29(33)18-12-11-16-28-17-15-20-31(25-28)37-3/h13-15,17,19-21,25,30,32H,4-12,16,18,22-24,26-27H2,1-3H3
InChIKeyAUXAOESJYDWGAK-UHFFFAOYSA-N
XLogP7.79
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.79
LogP ≤ 57.79
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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Related Compounds

[(3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] phenyl carbonate
CID 10553785
[(3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] 2,2-dimethylpropanoate;hydrochloride
CID 139719866
[(3R,5R)-5-[2-[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] acetate
CID 139719881
butyl 2-[2-[2-[4-(3-methoxyphenyl)butyl]phenoxy]ethyl]piperidine-1-carboxylate
CID 151773902
ethyl (2R,4S)-4-hydroxy-2-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]pyrrolidine-1-carboxylate
CID 11796001
ethyl (2S,4R)-4-hydroxy-2-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]pyrrolidine-1-carboxylate
CID 10597843
4-[(3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-1-ium-3-yl]oxy-4-oxobutanoic acid chloride
CID 10529147
2-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidine
CID 15896863
ethyl (2R)-2-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]pyrrolidine-1-carboxylate
CID 10524872
2-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpiperidine;hydrochloride
CID 57497623
[(3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-1-ium-3-yl] acetate chloride
CID 10670454
(3R,5R)-5-[2-[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ol;hydrochloride
CID 139719968

Frequently Asked Questions

What is the IUPAC name of [5-[2-[2-[4-(3-methoxyphenyl)butyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] decanoate?
The IUPAC name of [5-[2-[2-[4-(3-methoxyphenyl)butyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] decanoate (CID 139719888) is [5-[2-[2-[4-(3-methoxyphenyl)butyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] decanoate.
What is the SMILES notation for [5-[2-[2-[4-(3-methoxyphenyl)butyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] decanoate?
The canonical SMILES for [5-[2-[2-[4-(3-methoxyphenyl)butyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] decanoate is CCCCCCCCCC(=O)OC1CC(CCOc2ccccc2CCCCc2cccc(OC)c2)N(C)C1.
What is the InChIKey of [5-[2-[2-[4-(3-methoxyphenyl)butyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] decanoate?
The InChIKey is AUXAOESJYDWGAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H51NO4/c1-4-5-6-7-8-9-10-22-34(36)39-32-26-30(35(2)27-32)23-24-38-33-21-14-13-19-29(33)18-12-11-16-28-17-15-20-31(25-28)37-3/h13-15,17,19-21,25,30,32H,4-12,16,18,22-24,26-27H2,1-3H3.
What are the key properties of [5-[2-[2-[4-(3-methoxyphenyl)butyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] decanoate?
[5-[2-[2-[4-(3-methoxyphenyl)butyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] decanoate has a molecular weight of 537.79 g/mol, XLogP of 7.79, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-[2-[4-(3-methoxyphenyl)butyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] decanoate is sourced from PubChem (CID 139719888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).