5-O-[(3-fluorophenyl)methyl] 1-O-undecyl pentanedioate

C23H35FO4 — CID 91707222

IUPAC5-O-[(3-fluorophenyl)methyl] 1-O-undecyl pentanedioate
SMILESCCCCCCCCCCCOC(=O)CCCC(=O)OCc1cccc(F)c1
InChIInChI=1S/C23H35FO4/c1-2-3-4-5-6-7-8-9-10-17-27-22(25)15-12-16-23(26)28-19-20-13-11-14-21(24)18-20/h11,13-14,18H,2-10,12,15-17,19H2,1H3
InChIKeyWMYSJZOKLIMBMD-UHFFFAOYSA-N
MW394.53 g/mol
LogP6.11
Rot. Bonds16

About 5-O-[(3-fluorophenyl)methyl] 1-O-undecyl pentanedioate

5-O-[(3-fluorophenyl)methyl] 1-O-undecyl pentanedioate (PubChem CID 91707222) has the molecular formula C23H35FO4 and a molecular weight of 394.53 g/mol. Its IUPAC name is 5-O-[(3-fluorophenyl)methyl] 1-O-undecyl pentanedioate.

Molecular Properties

Compound Name5-O-[(3-fluorophenyl)methyl] 1-O-undecyl pentanedioate
PubChem CID91707222
Molecular FormulaC23H35FO4
Molecular Weight394.53 g/mol
Exact Mass394.25
IUPAC Name5-O-[(3-fluorophenyl)methyl] 1-O-undecyl pentanedioate
SMILESCCCCCCCCCCCOC(=O)CCCC(=O)OCc1cccc(F)c1
InChIInChI=1S/C23H35FO4/c1-2-3-4-5-6-7-8-9-10-17-27-22(25)15-12-16-23(26)28-19-20-13-11-14-21(24)18-20/h11,13-14,18H,2-10,12,15-17,19H2,1H3
InChIKeyWMYSJZOKLIMBMD-UHFFFAOYSA-N
XLogP6.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.53
LogP ≤ 56.11
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

5-O-[(3-bromophenyl)methyl] 1-O-pentyl pentanedioate
CID 91708476
1-O-heptyl 10-O-[(3-iodophenyl)methyl] decanedioate
CID 91735237
4-O-[(3-fluorophenyl)methyl] 1-O-heptyl benzene-1,4-dicarboxylate
CID 91738345
4-O-[(3-chlorophenyl)methyl] 1-O-pentadecyl butanedioate
CID 91712459
1-O-hexyl 5-O-[(3,4,5-trifluorophenyl)methyl] pentanedioate
CID 91719069
5-O-(naphthalen-2-ylmethyl) 1-O-nonyl pentanedioate
CID 91707978
4-O-benzyl 1-O-octyl butanedioate
CID 528266
1-O-pentyl 5-O-[(3,4,5-trifluorophenyl)methyl] pentanedioate
CID 91719068
1-O-hexyl 5-O-[(4-methylphenyl)methyl] pentanedioate
CID 91703811
10-O-[(2,5-difluorophenyl)methyl] 1-O-pentyl decanedioate
CID 91713092
5-O-[2-(4-fluorophenyl)ethyl] 1-O-heptadecyl pentanedioate
CID 91711478
4-O-[(2,5-difluorophenyl)methyl] 1-O-hexadecyl butanedioate
CID 91712941

Frequently Asked Questions

What is the IUPAC name of 5-O-[(3-fluorophenyl)methyl] 1-O-undecyl pentanedioate?
The IUPAC name of 5-O-[(3-fluorophenyl)methyl] 1-O-undecyl pentanedioate (CID 91707222) is 5-O-[(3-fluorophenyl)methyl] 1-O-undecyl pentanedioate.
What is the SMILES notation for 5-O-[(3-fluorophenyl)methyl] 1-O-undecyl pentanedioate?
The canonical SMILES for 5-O-[(3-fluorophenyl)methyl] 1-O-undecyl pentanedioate is CCCCCCCCCCCOC(=O)CCCC(=O)OCc1cccc(F)c1.
What is the InChIKey of 5-O-[(3-fluorophenyl)methyl] 1-O-undecyl pentanedioate?
The InChIKey is WMYSJZOKLIMBMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35FO4/c1-2-3-4-5-6-7-8-9-10-17-27-22(25)15-12-16-23(26)28-19-20-13-11-14-21(24)18-20/h11,13-14,18H,2-10,12,15-17,19H2,1H3.
What are the key properties of 5-O-[(3-fluorophenyl)methyl] 1-O-undecyl pentanedioate?
5-O-[(3-fluorophenyl)methyl] 1-O-undecyl pentanedioate has a molecular weight of 394.53 g/mol, XLogP of 6.11, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[(3-fluorophenyl)methyl] 1-O-undecyl pentanedioate is sourced from PubChem (CID 91707222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).