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

C20H29FO4 — CID 91711814

IUPAC5-O-[1-(4-fluorophenyl)ethyl] 1-O-heptyl pentanedioate
SMILESCCCCCCCOC(=O)CCCC(=O)OC(C)c1ccc(F)cc1
InChIInChI=1S/C20H29FO4/c1-3-4-5-6-7-15-24-19(22)9-8-10-20(23)25-16(2)17-11-13-18(21)14-12-17/h11-14,16H,3-10,15H2,1-2H3
InChIKeyOVCHDUIZMDWHBE-UHFFFAOYSA-N
MW352.45 g/mol
LogP5.11
Rot. Bonds12

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

5-O-[1-(4-fluorophenyl)ethyl] 1-O-heptyl pentanedioate (PubChem CID 91711814) has the molecular formula C20H29FO4 and a molecular weight of 352.45 g/mol. Its IUPAC name is 5-O-[1-(4-fluorophenyl)ethyl] 1-O-heptyl pentanedioate.

Molecular Properties

Compound Name5-O-[1-(4-fluorophenyl)ethyl] 1-O-heptyl pentanedioate
PubChem CID91711814
Molecular FormulaC20H29FO4
Molecular Weight352.45 g/mol
Exact Mass352.20
IUPAC Name5-O-[1-(4-fluorophenyl)ethyl] 1-O-heptyl pentanedioate
SMILESCCCCCCCOC(=O)CCCC(=O)OC(C)c1ccc(F)cc1
InChIInChI=1S/C20H29FO4/c1-3-4-5-6-7-15-24-19(22)9-8-10-20(23)25-16(2)17-11-13-18(21)14-12-17/h11-14,16H,3-10,15H2,1-2H3
InChIKeyOVCHDUIZMDWHBE-UHFFFAOYSA-N
XLogP5.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.45
LogP ≤ 55.11
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

[(1R)-1-(4-fluorophenyl)ethyl] hexanoate
CID 132573494
5-O-[1-(2,6-difluorophenyl)ethyl] 1-O-hexadecyl pentanedioate
CID 91707974
5-O-[2-(4-fluorophenyl)ethyl] 1-O-heptadecyl pentanedioate
CID 91711478
5-O-[1-(2-fluorophenyl)ethyl] 1-O-pentyl pentanedioate
CID 91711807
5-O-[1-(3-bromophenyl)ethyl] 1-O-octyl pentanedioate
CID 91709244
1-[4-(4-nonoxyphenyl)phenyl]ethyl pentanoate
CID 139693790
1-[4-(4-tridecoxyphenyl)phenyl]ethyl undecanoate
CID 139693507
1-[4-(4-octoxyphenyl)phenyl]ethyl hexanoate
CID 14323892
1-[4-(4-pentoxyphenyl)phenyl]ethyl dodecanoate
CID 139693483
1-O-heptyl 10-O-[1-(2,3,4,5,6-pentafluorophenyl)ethyl] decanedioate
CID 91729069
1-[4-(4-butoxyphenyl)phenyl]ethyl dodecanoate
CID 139694035
1-[4-(4-butoxyphenyl)phenyl]ethyl tridecanoate
CID 139693676

Frequently Asked Questions

What is the IUPAC name of 5-O-[1-(4-fluorophenyl)ethyl] 1-O-heptyl pentanedioate?
The IUPAC name of 5-O-[1-(4-fluorophenyl)ethyl] 1-O-heptyl pentanedioate (CID 91711814) is 5-O-[1-(4-fluorophenyl)ethyl] 1-O-heptyl pentanedioate.
What is the SMILES notation for 5-O-[1-(4-fluorophenyl)ethyl] 1-O-heptyl pentanedioate?
The canonical SMILES for 5-O-[1-(4-fluorophenyl)ethyl] 1-O-heptyl pentanedioate is CCCCCCCOC(=O)CCCC(=O)OC(C)c1ccc(F)cc1.
What is the InChIKey of 5-O-[1-(4-fluorophenyl)ethyl] 1-O-heptyl pentanedioate?
The InChIKey is OVCHDUIZMDWHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FO4/c1-3-4-5-6-7-15-24-19(22)9-8-10-20(23)25-16(2)17-11-13-18(21)14-12-17/h11-14,16H,3-10,15H2,1-2H3.
What are the key properties of 5-O-[1-(4-fluorophenyl)ethyl] 1-O-heptyl pentanedioate?
5-O-[1-(4-fluorophenyl)ethyl] 1-O-heptyl pentanedioate has a molecular weight of 352.45 g/mol, XLogP of 5.11, 12 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-heptyl pentanedioate is sourced from PubChem (CID 91711814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).