5-O-[1-(4-fluorophenyl)ethyl] 1-O-propyl pentanedioate

C16H21FO4 — CID 91711810

IUPAC5-O-[1-(4-fluorophenyl)ethyl] 1-O-propyl pentanedioate
SMILESCCCOC(=O)CCCC(=O)OC(C)c1ccc(F)cc1
InChIInChI=1S/C16H21FO4/c1-3-11-20-15(18)5-4-6-16(19)21-12(2)13-7-9-14(17)10-8-13/h7-10,12H,3-6,11H2,1-2H3
InChIKeyXKXSNUQMENURIC-UHFFFAOYSA-N
MW296.34 g/mol
LogP3.55
Rot. Bonds8

About 5-O-[1-(4-fluorophenyl)ethyl] 1-O-propyl pentanedioate

5-O-[1-(4-fluorophenyl)ethyl] 1-O-propyl pentanedioate (PubChem CID 91711810) has the molecular formula C16H21FO4 and a molecular weight of 296.34 g/mol. Its IUPAC name is 5-O-[1-(4-fluorophenyl)ethyl] 1-O-propyl pentanedioate.

Molecular Properties

Compound Name5-O-[1-(4-fluorophenyl)ethyl] 1-O-propyl pentanedioate
PubChem CID91711810
Molecular FormulaC16H21FO4
Molecular Weight296.34 g/mol
Exact Mass296.14
IUPAC Name5-O-[1-(4-fluorophenyl)ethyl] 1-O-propyl pentanedioate
SMILESCCCOC(=O)CCCC(=O)OC(C)c1ccc(F)cc1
InChIInChI=1S/C16H21FO4/c1-3-11-20-15(18)5-4-6-16(19)21-12(2)13-7-9-14(17)10-8-13/h7-10,12H,3-6,11H2,1-2H3
InChIKeyXKXSNUQMENURIC-UHFFFAOYSA-N
XLogP3.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-O-[1-(4-fluorophenyl)ethyl] 1-O-propyl pentanedioate?
The IUPAC name of 5-O-[1-(4-fluorophenyl)ethyl] 1-O-propyl pentanedioate (CID 91711810) is 5-O-[1-(4-fluorophenyl)ethyl] 1-O-propyl pentanedioate.
What is the SMILES notation for 5-O-[1-(4-fluorophenyl)ethyl] 1-O-propyl pentanedioate?
The canonical SMILES for 5-O-[1-(4-fluorophenyl)ethyl] 1-O-propyl pentanedioate is CCCOC(=O)CCCC(=O)OC(C)c1ccc(F)cc1.
What is the InChIKey of 5-O-[1-(4-fluorophenyl)ethyl] 1-O-propyl pentanedioate?
The InChIKey is XKXSNUQMENURIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FO4/c1-3-11-20-15(18)5-4-6-16(19)21-12(2)13-7-9-14(17)10-8-13/h7-10,12H,3-6,11H2,1-2H3.
What are the key properties of 5-O-[1-(4-fluorophenyl)ethyl] 1-O-propyl pentanedioate?
5-O-[1-(4-fluorophenyl)ethyl] 1-O-propyl pentanedioate has a molecular weight of 296.34 g/mol, XLogP of 3.55, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[1-(4-fluorophenyl)ethyl] 1-O-propyl pentanedioate is sourced from PubChem (CID 91711810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).