[2-(benzoyloxymethyl)-2-fluoro-4-phenylmethoxybutyl] benzoate

C26H25FO5 — CID 14215223

IUPAC[2-(benzoyloxymethyl)-2-fluoro-4-phenylmethoxybutyl] benzoate
SMILESO=C(OCC(F)(CCOCc1ccccc1)COC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C26H25FO5/c27-26(16-17-30-18-21-10-4-1-5-11-21,19-31-24(28)22-12-6-2-7-13-22)20-32-25(29)23-14-8-3-9-15-23/h1-15H,16-20H2
InChIKeyRFHKUOUMGJFYGW-UHFFFAOYSA-N
MW436.48 g/mol
LogP5.02
Rot. Bonds11

About [2-(benzoyloxymethyl)-2-fluoro-4-phenylmethoxybutyl] benzoate

[2-(benzoyloxymethyl)-2-fluoro-4-phenylmethoxybutyl] benzoate (PubChem CID 14215223) has the molecular formula C26H25FO5 and a molecular weight of 436.48 g/mol. Its IUPAC name is [2-(benzoyloxymethyl)-2-fluoro-4-phenylmethoxybutyl] benzoate.

Molecular Properties

Compound Name[2-(benzoyloxymethyl)-2-fluoro-4-phenylmethoxybutyl] benzoate
PubChem CID14215223
Molecular FormulaC26H25FO5
Molecular Weight436.48 g/mol
Exact Mass436.17
IUPAC Name[2-(benzoyloxymethyl)-2-fluoro-4-phenylmethoxybutyl] benzoate
SMILESO=C(OCC(F)(CCOCc1ccccc1)COC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C26H25FO5/c27-26(16-17-30-18-21-10-4-1-5-11-21,19-31-24(28)22-12-6-2-7-13-22)20-32-25(29)23-14-8-3-9-15-23/h1-15H,16-20H2
InChIKeyRFHKUOUMGJFYGW-UHFFFAOYSA-N
XLogP5.02
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.48
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(acetyloxymethyl)-2-fluoro-4-phenylmethoxybutyl] acetate
CID 54119592
benzyl benzoate
CID 2345
2-fluoro-2-(phenylmethoxymethyl)propanedioic acid
CID 67878922
2,2,2-trihydroxyethyl benzoate
CID 150026963
benzyl 4-(trifluoromethoxy)benzoate
CID 138483399
2-(3,3-difluoro-5-phenylmethoxypentoxy)ethanol
CID 138693605
[4-[2-[4-(benzoyloxymethyl)phenoxy]ethoxy]phenyl]methyl benzoate
CID 175261342
2-(2,2,2-trifluoroethoxy)ethoxymethylbenzene
CID 14221122
benzyl benzoate;2-phenylacetic acid
CID 70386781
benzyl 4-bromobenzoate
CID 603177
benzyl acetate;benzyl benzoate
CID 158805672
ethyl 2-[2-(3,3-difluoro-5-phenylmethoxypentoxy)ethoxy]acetate
CID 138693919

Frequently Asked Questions

What is the IUPAC name of [2-(benzoyloxymethyl)-2-fluoro-4-phenylmethoxybutyl] benzoate?
The IUPAC name of [2-(benzoyloxymethyl)-2-fluoro-4-phenylmethoxybutyl] benzoate (CID 14215223) is [2-(benzoyloxymethyl)-2-fluoro-4-phenylmethoxybutyl] benzoate.
What is the SMILES notation for [2-(benzoyloxymethyl)-2-fluoro-4-phenylmethoxybutyl] benzoate?
The canonical SMILES for [2-(benzoyloxymethyl)-2-fluoro-4-phenylmethoxybutyl] benzoate is O=C(OCC(F)(CCOCc1ccccc1)COC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [2-(benzoyloxymethyl)-2-fluoro-4-phenylmethoxybutyl] benzoate?
The InChIKey is RFHKUOUMGJFYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FO5/c27-26(16-17-30-18-21-10-4-1-5-11-21,19-31-24(28)22-12-6-2-7-13-22)20-32-25(29)23-14-8-3-9-15-23/h1-15H,16-20H2.
What are the key properties of [2-(benzoyloxymethyl)-2-fluoro-4-phenylmethoxybutyl] benzoate?
[2-(benzoyloxymethyl)-2-fluoro-4-phenylmethoxybutyl] benzoate has a molecular weight of 436.48 g/mol, XLogP of 5.02, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzoyloxymethyl)-2-fluoro-4-phenylmethoxybutyl] benzoate is sourced from PubChem (CID 14215223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).