5-O-[1-(2-fluorophenyl)ethyl] 1-O-pentyl pentanedioate

C18H25FO4 — CID 91711807

IUPAC5-O-[1-(2-fluorophenyl)ethyl] 1-O-pentyl pentanedioate
SMILESCCCCCOC(=O)CCCC(=O)OC(C)c1ccccc1F
InChIInChI=1S/C18H25FO4/c1-3-4-7-13-22-17(20)11-8-12-18(21)23-14(2)15-9-5-6-10-16(15)19/h5-6,9-10,14H,3-4,7-8,11-13H2,1-2H3
InChIKeyUJQCYDZOMCMYSD-UHFFFAOYSA-N
MW324.39 g/mol
LogP4.33
Rot. Bonds10

About 5-O-[1-(2-fluorophenyl)ethyl] 1-O-pentyl pentanedioate

5-O-[1-(2-fluorophenyl)ethyl] 1-O-pentyl pentanedioate (PubChem CID 91711807) has the molecular formula C18H25FO4 and a molecular weight of 324.39 g/mol. Its IUPAC name is 5-O-[1-(2-fluorophenyl)ethyl] 1-O-pentyl pentanedioate.

Molecular Properties

Compound Name5-O-[1-(2-fluorophenyl)ethyl] 1-O-pentyl pentanedioate
PubChem CID91711807
Molecular FormulaC18H25FO4
Molecular Weight324.39 g/mol
Exact Mass324.17
IUPAC Name5-O-[1-(2-fluorophenyl)ethyl] 1-O-pentyl pentanedioate
SMILESCCCCCOC(=O)CCCC(=O)OC(C)c1ccccc1F
InChIInChI=1S/C18H25FO4/c1-3-4-7-13-22-17(20)11-8-12-18(21)23-14(2)15-9-5-6-10-16(15)19/h5-6,9-10,14H,3-4,7-8,11-13H2,1-2H3
InChIKeyUJQCYDZOMCMYSD-UHFFFAOYSA-N
XLogP4.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 54.33
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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Related Compounds

5-O-[1-(2,6-difluorophenyl)ethyl] 1-O-hexadecyl pentanedioate
CID 91707974
5-[1-(2-fluorophenyl)ethoxy]-5-oxopentanoic acid
CID 174425583
5-O-[1-(4-fluorophenyl)ethyl] 1-O-heptyl pentanedioate
CID 91711814
6-O-(2-fluorophenyl) 1-O-nonyl hexanedioate
CID 91713613
1-O-butyl 5-O-(2-fluorophenyl) pentanedioate
CID 91709020
1-O-heptyl 5-O-(2-propan-2-ylphenyl) pentanedioate
CID 91709120
1-O-heptyl 10-O-[1-(2,3,4,5,6-pentafluorophenyl)ethyl] decanedioate
CID 91729069
5-O-[1-(3-bromophenyl)ethyl] 1-O-octyl pentanedioate
CID 91709244
5-O-heptan-4-yl 1-O-octadecyl pentanedioate
CID 91707752
1-O-pentadecyl 4-O-[1-(2,3,4,5,6-pentafluorophenyl)ethyl] butanedioate
CID 91710746
1-O-heptadecyl 5-O-propan-2-yl pentanedioate
CID 91705493
4-O-[2-(2-fluorophenyl)ethyl] 1-O-hexadecyl butanedioate
CID 91711428

Frequently Asked Questions

What is the IUPAC name of 5-O-[1-(2-fluorophenyl)ethyl] 1-O-pentyl pentanedioate?
The IUPAC name of 5-O-[1-(2-fluorophenyl)ethyl] 1-O-pentyl pentanedioate (CID 91711807) is 5-O-[1-(2-fluorophenyl)ethyl] 1-O-pentyl pentanedioate.
What is the SMILES notation for 5-O-[1-(2-fluorophenyl)ethyl] 1-O-pentyl pentanedioate?
The canonical SMILES for 5-O-[1-(2-fluorophenyl)ethyl] 1-O-pentyl pentanedioate is CCCCCOC(=O)CCCC(=O)OC(C)c1ccccc1F.
What is the InChIKey of 5-O-[1-(2-fluorophenyl)ethyl] 1-O-pentyl pentanedioate?
The InChIKey is UJQCYDZOMCMYSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FO4/c1-3-4-7-13-22-17(20)11-8-12-18(21)23-14(2)15-9-5-6-10-16(15)19/h5-6,9-10,14H,3-4,7-8,11-13H2,1-2H3.
What are the key properties of 5-O-[1-(2-fluorophenyl)ethyl] 1-O-pentyl pentanedioate?
5-O-[1-(2-fluorophenyl)ethyl] 1-O-pentyl pentanedioate has a molecular weight of 324.39 g/mol, XLogP of 4.33, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[1-(2-fluorophenyl)ethyl] 1-O-pentyl pentanedioate is sourced from PubChem (CID 91711807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).