5-O-[2-(4-fluorophenyl)ethyl] 1-O-heptadecyl pentanedioate

C30H49FO4 — CID 91711478

IUPAC5-O-[2-(4-fluorophenyl)ethyl] 1-O-heptadecyl pentanedioate
SMILESCCCCCCCCCCCCCCCCCOC(=O)CCCC(=O)OCCc1ccc(F)cc1
InChIInChI=1S/C30H49FO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25-34-29(32)18-17-19-30(33)35-26-24-27-20-22-28(31)23-21-27/h20-23H,2-19,24-26H2,1H3
InChIKeyPJZOEURBYJRFDL-UHFFFAOYSA-N
MW492.72 g/mol
LogP8.50
Rot. Bonds23

About 5-O-[2-(4-fluorophenyl)ethyl] 1-O-heptadecyl pentanedioate

5-O-[2-(4-fluorophenyl)ethyl] 1-O-heptadecyl pentanedioate (PubChem CID 91711478) has the molecular formula C30H49FO4 and a molecular weight of 492.72 g/mol. Its IUPAC name is 5-O-[2-(4-fluorophenyl)ethyl] 1-O-heptadecyl pentanedioate.

Molecular Properties

Compound Name5-O-[2-(4-fluorophenyl)ethyl] 1-O-heptadecyl pentanedioate
PubChem CID91711478
Molecular FormulaC30H49FO4
Molecular Weight492.72 g/mol
Exact Mass492.36
IUPAC Name5-O-[2-(4-fluorophenyl)ethyl] 1-O-heptadecyl pentanedioate
SMILESCCCCCCCCCCCCCCCCCOC(=O)CCCC(=O)OCCc1ccc(F)cc1
InChIInChI=1S/C30H49FO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25-34-29(32)18-17-19-30(33)35-26-24-27-20-22-28(31)23-21-27/h20-23H,2-19,24-26H2,1H3
InChIKeyPJZOEURBYJRFDL-UHFFFAOYSA-N
XLogP8.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.72
LogP ≤ 58.50
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-[2-(4-bromophenyl)ethyl] 1-O-undecyl pentanedioate
CID 91727911
1-O-decyl 5-O-(2-phenylethyl) pentanedioate
CID 91703319
1-O-nonyl 5-O-(2-phenylethyl) pentanedioate
CID 91703318
4-O-[2-(4-bromophenyl)ethyl] 1-O-tetradecyl butanedioate
CID 91727945
5-O-[1-(4-fluorophenyl)ethyl] 1-O-heptyl pentanedioate
CID 91711814
1-O-hexyl 5-O-undecyl pentanedioate
CID 91705535
5-O-hexadecyl 1-O-octyl pentanedioate
CID 91709211
5-O-octyl 1-O-pentyl pentanedioate
CID 91708687
1-O-hexyl 5-O-tetradecyl pentanedioate
CID 91705533
2-(4-hydroxyphenyl)ethyl pentanoate
CID 54186146
2-[4-(dimethylamino)phenyl]ethyl dodecanoate
CID 54169047
1-O-decyl 10-O-(3-phenylpropyl) decanedioate
CID 91710196

Frequently Asked Questions

What is the IUPAC name of 5-O-[2-(4-fluorophenyl)ethyl] 1-O-heptadecyl pentanedioate?
The IUPAC name of 5-O-[2-(4-fluorophenyl)ethyl] 1-O-heptadecyl pentanedioate (CID 91711478) is 5-O-[2-(4-fluorophenyl)ethyl] 1-O-heptadecyl pentanedioate.
What is the SMILES notation for 5-O-[2-(4-fluorophenyl)ethyl] 1-O-heptadecyl pentanedioate?
The canonical SMILES for 5-O-[2-(4-fluorophenyl)ethyl] 1-O-heptadecyl pentanedioate is CCCCCCCCCCCCCCCCCOC(=O)CCCC(=O)OCCc1ccc(F)cc1.
What is the InChIKey of 5-O-[2-(4-fluorophenyl)ethyl] 1-O-heptadecyl pentanedioate?
The InChIKey is PJZOEURBYJRFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H49FO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25-34-29(32)18-17-19-30(33)35-26-24-27-20-22-28(31)23-21-27/h20-23H,2-19,24-26H2,1H3.
What are the key properties of 5-O-[2-(4-fluorophenyl)ethyl] 1-O-heptadecyl pentanedioate?
5-O-[2-(4-fluorophenyl)ethyl] 1-O-heptadecyl pentanedioate has a molecular weight of 492.72 g/mol, XLogP of 8.50, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[2-(4-fluorophenyl)ethyl] 1-O-heptadecyl pentanedioate is sourced from PubChem (CID 91711478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).