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

C24H37FO4 — CID 91711817

IUPAC5-O-[1-(4-fluorophenyl)ethyl] 1-O-undecyl pentanedioate
SMILESCCCCCCCCCCCOC(=O)CCCC(=O)OC(C)c1ccc(F)cc1
InChIInChI=1S/C24H37FO4/c1-3-4-5-6-7-8-9-10-11-19-28-23(26)13-12-14-24(27)29-20(2)21-15-17-22(25)18-16-21/h15-18,20H,3-14,19H2,1-2H3
InChIKeyFPFONFYAWYLLCP-UHFFFAOYSA-N
MW408.55 g/mol
LogP6.67
Rot. Bonds16

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

5-O-[1-(4-fluorophenyl)ethyl] 1-O-undecyl pentanedioate (PubChem CID 91711817) has the molecular formula C24H37FO4 and a molecular weight of 408.55 g/mol. Its IUPAC name is 5-O-[1-(4-fluorophenyl)ethyl] 1-O-undecyl pentanedioate.

Molecular Properties

Compound Name5-O-[1-(4-fluorophenyl)ethyl] 1-O-undecyl pentanedioate
PubChem CID91711817
Molecular FormulaC24H37FO4
Molecular Weight408.55 g/mol
Exact Mass408.27
IUPAC Name5-O-[1-(4-fluorophenyl)ethyl] 1-O-undecyl pentanedioate
SMILESCCCCCCCCCCCOC(=O)CCCC(=O)OC(C)c1ccc(F)cc1
InChIInChI=1S/C24H37FO4/c1-3-4-5-6-7-8-9-10-11-19-28-23(26)13-12-14-24(27)29-20(2)21-15-17-22(25)18-16-21/h15-18,20H,3-14,19H2,1-2H3
InChIKeyFPFONFYAWYLLCP-UHFFFAOYSA-N
XLogP6.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.55
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-O-[1-(4-fluorophenyl)ethyl] 1-O-undecyl pentanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Phenylethyl propionate
CID 8432
Benzyl hexanoate
CID 23367
1-Phenylethyl Acetate
CID 62341
1-Phenylethyl 2-methylpropanoate
CID 569214
alpha-Methylbenzyl butyrate
CID 570574
Benzyl laurate
CID 8791
Benzyl pentanoate
CID 82584
1-Phenylpropyl butyrate
CID 61447
Benzyl octanoate
CID 82511
Benzyl caprate
CID 562246
Benzyloctyl adipate
CID 94037
1-Phenylpropyl acetate
CID 101134

Frequently Asked Questions

What is the IUPAC name of 5-O-[1-(4-fluorophenyl)ethyl] 1-O-undecyl pentanedioate?
The IUPAC name of 5-O-[1-(4-fluorophenyl)ethyl] 1-O-undecyl pentanedioate (CID 91711817) is 5-O-[1-(4-fluorophenyl)ethyl] 1-O-undecyl pentanedioate.
What is the SMILES notation for 5-O-[1-(4-fluorophenyl)ethyl] 1-O-undecyl pentanedioate?
The canonical SMILES for 5-O-[1-(4-fluorophenyl)ethyl] 1-O-undecyl pentanedioate is CCCCCCCCCCCOC(=O)CCCC(=O)OC(C)c1ccc(F)cc1.
What is the InChIKey of 5-O-[1-(4-fluorophenyl)ethyl] 1-O-undecyl pentanedioate?
The InChIKey is FPFONFYAWYLLCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37FO4/c1-3-4-5-6-7-8-9-10-11-19-28-23(26)13-12-14-24(27)29-20(2)21-15-17-22(25)18-16-21/h15-18,20H,3-14,19H2,1-2H3.
What are the key properties of 5-O-[1-(4-fluorophenyl)ethyl] 1-O-undecyl pentanedioate?
5-O-[1-(4-fluorophenyl)ethyl] 1-O-undecyl pentanedioate has a molecular weight of 408.55 g/mol, XLogP of 6.67, 16 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-undecyl pentanedioate is sourced from PubChem (CID 91711817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).