[(2S,4S)-3-benzoyloxy-2-chloro-4-fluoro-5-oxopentyl] benzoate

C19H16ClFO5 — CID 146406682

IUPAC[(2S,4S)-3-benzoyloxy-2-chloro-4-fluoro-5-oxopentyl] benzoate
SMILESO=C[C@@H](F)C(OC(=O)c1ccccc1)[C@@H](Cl)COC(=O)c1ccccc1
InChIInChI=1S/C19H16ClFO5/c20-15(12-25-18(23)13-7-3-1-4-8-13)17(16(21)11-22)26-19(24)14-9-5-2-6-10-14/h1-11,15-17H,12H2/t15-,16+,17?/m0/s1
InChIKeyFDEZPWPLBRQMBM-RTKIROINSA-N
MW378.78 g/mol
LogP3.21
Rot. Bonds8

About [(2S,4S)-3-benzoyloxy-2-chloro-4-fluoro-5-oxopentyl] benzoate

[(2S,4S)-3-benzoyloxy-2-chloro-4-fluoro-5-oxopentyl] benzoate (PubChem CID 146406682) has the molecular formula C19H16ClFO5 and a molecular weight of 378.78 g/mol. Its IUPAC name is [(2S,4S)-3-benzoyloxy-2-chloro-4-fluoro-5-oxopentyl] benzoate.

Molecular Properties

Compound Name[(2S,4S)-3-benzoyloxy-2-chloro-4-fluoro-5-oxopentyl] benzoate
PubChem CID146406682
Molecular FormulaC19H16ClFO5
Molecular Weight378.78 g/mol
Exact Mass378.07
IUPAC Name[(2S,4S)-3-benzoyloxy-2-chloro-4-fluoro-5-oxopentyl] benzoate
SMILESO=C[C@@H](F)C(OC(=O)c1ccccc1)[C@@H](Cl)COC(=O)c1ccccc1
InChIInChI=1S/C19H16ClFO5/c20-15(12-25-18(23)13-7-3-1-4-8-13)17(16(21)11-22)26-19(24)14-9-5-2-6-10-14/h1-11,15-17H,12H2/t15-,16+,17?/m0/s1
InChIKeyFDEZPWPLBRQMBM-RTKIROINSA-N
XLogP3.21
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.78
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-bromo-3-(4-chlorobenzoyl)oxy-4-fluoro-5-oxopentyl] 4-chlorobenzoate
CID 118108899
[(2R,3R,4R)-3,4-dibenzoyloxy-2-hydroxy-5-oxopentyl] benzoate
CID 20599066
[(2R,3S,4R,5S)-3,5,6-tribenzoyloxy-2,4-dihydroxyhexyl] benzoate
CID 162881363
(3-oxo-2-phenylpropyl) benzoate
CID 57075973
[(2R)-2,4-dibenzoyloxyhex-5-enyl] benzoate
CID 139697958
[(2S)-2-benzoyloxypropyl] benzoate
CID 73416127
(4-benzoyloxy-2,3-dihydroxybutyl) benzoate
CID 569984
[(2R)-4-fluoro-3-formyloxy-2,5-dihydroxypentyl] benzoate
CID 90346841
[(2R)-2-amino-3-chloropropyl] benzoate
CID 40622479
[(2R,3R,4R)-3-benzoyloxy-4-hydroxy-1-oxopentan-2-yl] benzoate
CID 54253557
(2-benzoyloxy-3-phenylpropyl) benzoate
CID 44718260
[(2S)-2-benzoyloxy-3-methoxypropyl] benzoate
CID 14483657

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-3-benzoyloxy-2-chloro-4-fluoro-5-oxopentyl] benzoate?
The IUPAC name of [(2S,4S)-3-benzoyloxy-2-chloro-4-fluoro-5-oxopentyl] benzoate (CID 146406682) is [(2S,4S)-3-benzoyloxy-2-chloro-4-fluoro-5-oxopentyl] benzoate.
What is the SMILES notation for [(2S,4S)-3-benzoyloxy-2-chloro-4-fluoro-5-oxopentyl] benzoate?
The canonical SMILES for [(2S,4S)-3-benzoyloxy-2-chloro-4-fluoro-5-oxopentyl] benzoate is O=C[C@@H](F)C(OC(=O)c1ccccc1)[C@@H](Cl)COC(=O)c1ccccc1.
What is the InChIKey of [(2S,4S)-3-benzoyloxy-2-chloro-4-fluoro-5-oxopentyl] benzoate?
The InChIKey is FDEZPWPLBRQMBM-RTKIROINSA-N. The full InChI is InChI=1S/C19H16ClFO5/c20-15(12-25-18(23)13-7-3-1-4-8-13)17(16(21)11-22)26-19(24)14-9-5-2-6-10-14/h1-11,15-17H,12H2/t15-,16+,17?/m0/s1.
What are the key properties of [(2S,4S)-3-benzoyloxy-2-chloro-4-fluoro-5-oxopentyl] benzoate?
[(2S,4S)-3-benzoyloxy-2-chloro-4-fluoro-5-oxopentyl] benzoate has a molecular weight of 378.78 g/mol, XLogP of 3.21, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-3-benzoyloxy-2-chloro-4-fluoro-5-oxopentyl] benzoate is sourced from PubChem (CID 146406682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).