[(2S)-3-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]-2-hydroxypropyl] octanoate

C26H33FO5 — CID 139790255

IUPAC[(2S)-3-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]-2-hydroxypropyl] octanoate
SMILESCCCCCCCC(=O)OC[C@H](O)COC(=O)C(C)c1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C26H33FO5/c1-3-4-5-6-10-13-25(29)31-17-22(28)18-32-26(30)19(2)21-14-15-23(24(27)16-21)20-11-8-7-9-12-20/h7-9,11-12,14-16,19,22,28H,3-6,10,13,17-18H2,1-2H3/t19?,22-/m0/s1
InChIKeyNDNWYYCFYSJBTO-BPARTEKVSA-N
MW444.54 g/mol
LogP5.40
Rot. Bonds13

About [(2S)-3-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]-2-hydroxypropyl] octanoate

[(2S)-3-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]-2-hydroxypropyl] octanoate (PubChem CID 139790255) has the molecular formula C26H33FO5 and a molecular weight of 444.54 g/mol. Its IUPAC name is [(2S)-3-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]-2-hydroxypropyl] octanoate.

Molecular Properties

Compound Name[(2S)-3-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]-2-hydroxypropyl] octanoate
PubChem CID139790255
Molecular FormulaC26H33FO5
Molecular Weight444.54 g/mol
Exact Mass444.23
IUPAC Name[(2S)-3-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]-2-hydroxypropyl] octanoate
SMILESCCCCCCCC(=O)OC[C@H](O)COC(=O)C(C)c1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C26H33FO5/c1-3-4-5-6-10-13-25(29)31-17-22(28)18-32-26(30)19(2)21-14-15-23(24(27)16-21)20-11-8-7-9-12-20/h7-9,11-12,14-16,19,22,28H,3-6,10,13,17-18H2,1-2H3/t19?,22-/m0/s1
InChIKeyNDNWYYCFYSJBTO-BPARTEKVSA-N
XLogP5.40
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.54
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-decanoyloxy-2-[(2S)-2-(3-fluoro-4-phenylphenyl)propanoyl]oxypropyl] decanoate
CID 95242609
hexyl 2-(3-fluoro-4-phenylphenyl)propanoate
CID 171478067
1-bromopentane;2-(3-fluoro-4-phenylphenyl)propanoic acid
CID 174803768
3-aminopropyl 2-(3-fluoro-4-phenylphenyl)propanoate
CID 139513351
4-bromobutyl 2-(3-fluoro-4-phenylphenyl)propanoate
CID 52936826
benzyl 2-(3-fluoro-4-phenylphenyl)propanoate
CID 16753995
3-ethoxy-2-(3-fluoro-4-phenylphenyl)-3-oxopropanoic acid
CID 176915568
2-hydroxybutyl dodecanoate
CID 22965532
[(2S)-3-decanoyloxy-2-hydroxypropyl] nonadecanoate
CID 131799324
[(2R)-2-hydroxy-3-nonadecanoyloxypropyl] henicosanoate
CID 131800392
[(2R)-2-hydroxy-3-octanoyloxypropyl] pentadecanoate
CID 131799748
[(2S)-2-hydroxy-3-pentadecanoyloxypropyl] icosanoate
CID 131802658

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]-2-hydroxypropyl] octanoate?
The IUPAC name of [(2S)-3-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]-2-hydroxypropyl] octanoate (CID 139790255) is [(2S)-3-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]-2-hydroxypropyl] octanoate.
What is the SMILES notation for [(2S)-3-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]-2-hydroxypropyl] octanoate?
The canonical SMILES for [(2S)-3-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]-2-hydroxypropyl] octanoate is CCCCCCCC(=O)OC[C@H](O)COC(=O)C(C)c1ccc(-c2ccccc2)c(F)c1.
What is the InChIKey of [(2S)-3-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]-2-hydroxypropyl] octanoate?
The InChIKey is NDNWYYCFYSJBTO-BPARTEKVSA-N. The full InChI is InChI=1S/C26H33FO5/c1-3-4-5-6-10-13-25(29)31-17-22(28)18-32-26(30)19(2)21-14-15-23(24(27)16-21)20-11-8-7-9-12-20/h7-9,11-12,14-16,19,22,28H,3-6,10,13,17-18H2,1-2H3/t19?,22-/m0/s1.
What are the key properties of [(2S)-3-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]-2-hydroxypropyl] octanoate?
[(2S)-3-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]-2-hydroxypropyl] octanoate has a molecular weight of 444.54 g/mol, XLogP of 5.40, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]-2-hydroxypropyl] octanoate is sourced from PubChem (CID 139790255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).