[5-[2-[2-[2-(3,4-difluorophenyl)ethyl]-4-fluorophenoxy]ethyl]-1-methylpyrrolidin-3-yl] dodecanoate

C33H46F3NO3 — CID 22106901

IUPAC[5-[2-[2-[2-(3,4-difluorophenyl)ethyl]-4-fluorophenoxy]ethyl]-1-methylpyrrolidin-3-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OC1CC(CCOc2ccc(F)cc2CCc2ccc(F)c(F)c2)N(C)C1
InChIInChI=1S/C33H46F3NO3/c1-3-4-5-6-7-8-9-10-11-12-33(38)40-29-23-28(37(2)24-29)19-20-39-32-18-16-27(34)22-26(32)15-13-25-14-17-30(35)31(36)21-25/h14,16-18,21-22,28-29H,3-13,15,19-20,23-24H2,1-2H3
InChIKeyUWXNRBVBHHWLSI-UHFFFAOYSA-N
MW561.73 g/mol
LogP8.19
Rot. Bonds18

About [5-[2-[2-[2-(3,4-difluorophenyl)ethyl]-4-fluorophenoxy]ethyl]-1-methylpyrrolidin-3-yl] dodecanoate

[5-[2-[2-[2-(3,4-difluorophenyl)ethyl]-4-fluorophenoxy]ethyl]-1-methylpyrrolidin-3-yl] dodecanoate (PubChem CID 22106901) has the molecular formula C33H46F3NO3 and a molecular weight of 561.73 g/mol. Its IUPAC name is [5-[2-[2-[2-(3,4-difluorophenyl)ethyl]-4-fluorophenoxy]ethyl]-1-methylpyrrolidin-3-yl] dodecanoate.

Molecular Properties

Compound Name[5-[2-[2-[2-(3,4-difluorophenyl)ethyl]-4-fluorophenoxy]ethyl]-1-methylpyrrolidin-3-yl] dodecanoate
PubChem CID22106901
Molecular FormulaC33H46F3NO3
Molecular Weight561.73 g/mol
Exact Mass561.34
IUPAC Name[5-[2-[2-[2-(3,4-difluorophenyl)ethyl]-4-fluorophenoxy]ethyl]-1-methylpyrrolidin-3-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OC1CC(CCOc2ccc(F)cc2CCc2ccc(F)c(F)c2)N(C)C1
InChIInChI=1S/C33H46F3NO3/c1-3-4-5-6-7-8-9-10-11-12-33(38)40-29-23-28(37(2)24-29)19-20-39-32-18-16-27(34)22-26(32)15-13-25-14-17-30(35)31(36)21-25/h14,16-18,21-22,28-29H,3-13,15,19-20,23-24H2,1-2H3
InChIKeyUWXNRBVBHHWLSI-UHFFFAOYSA-N
XLogP8.19
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.73
LogP ≤ 58.19
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-[2-[2-(3,4-difluorophenyl)ethyl]-4-fluorophenoxy]ethyl]-1-methylpyrrolidin-3-yl] dodecanoate?
The IUPAC name of [5-[2-[2-[2-(3,4-difluorophenyl)ethyl]-4-fluorophenoxy]ethyl]-1-methylpyrrolidin-3-yl] dodecanoate (CID 22106901) is [5-[2-[2-[2-(3,4-difluorophenyl)ethyl]-4-fluorophenoxy]ethyl]-1-methylpyrrolidin-3-yl] dodecanoate.
What is the SMILES notation for [5-[2-[2-[2-(3,4-difluorophenyl)ethyl]-4-fluorophenoxy]ethyl]-1-methylpyrrolidin-3-yl] dodecanoate?
The canonical SMILES for [5-[2-[2-[2-(3,4-difluorophenyl)ethyl]-4-fluorophenoxy]ethyl]-1-methylpyrrolidin-3-yl] dodecanoate is CCCCCCCCCCCC(=O)OC1CC(CCOc2ccc(F)cc2CCc2ccc(F)c(F)c2)N(C)C1.
What is the InChIKey of [5-[2-[2-[2-(3,4-difluorophenyl)ethyl]-4-fluorophenoxy]ethyl]-1-methylpyrrolidin-3-yl] dodecanoate?
The InChIKey is UWXNRBVBHHWLSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46F3NO3/c1-3-4-5-6-7-8-9-10-11-12-33(38)40-29-23-28(37(2)24-29)19-20-39-32-18-16-27(34)22-26(32)15-13-25-14-17-30(35)31(36)21-25/h14,16-18,21-22,28-29H,3-13,15,19-20,23-24H2,1-2H3.
What are the key properties of [5-[2-[2-[2-(3,4-difluorophenyl)ethyl]-4-fluorophenoxy]ethyl]-1-methylpyrrolidin-3-yl] dodecanoate?
[5-[2-[2-[2-(3,4-difluorophenyl)ethyl]-4-fluorophenoxy]ethyl]-1-methylpyrrolidin-3-yl] dodecanoate has a molecular weight of 561.73 g/mol, XLogP of 8.19, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-[2-[2-(3,4-difluorophenyl)ethyl]-4-fluorophenoxy]ethyl]-1-methylpyrrolidin-3-yl] dodecanoate is sourced from PubChem (CID 22106901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).