acetonitrile;(3,5-dibenzoyloxy-4-fluorooxolan-2-yl)methyl benzoate

C28H24FNO7 — CID 91544992

IUPACacetonitrile;(3,5-dibenzoyloxy-4-fluorooxolan-2-yl)methyl benzoate
SMILESCC#N.O=C(OCC1OC(OC(=O)c2ccccc2)C(F)C1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C26H21FO7.C2H3N/c27-21-22(33-24(29)18-12-6-2-7-13-18)20(16-31-23(28)17-10-4-1-5-11-17)32-26(21)34-25(30)19-14-8-3-9-15-19;1-2-3/h1-15,20-22,26H,16H2;1H3
InChIKeyFNNXBIWBFBFNQW-UHFFFAOYSA-N
MW505.50 g/mol
LogP4.52
Rot. Bonds7

About acetonitrile;(3,5-dibenzoyloxy-4-fluorooxolan-2-yl)methyl benzoate

acetonitrile;(3,5-dibenzoyloxy-4-fluorooxolan-2-yl)methyl benzoate (PubChem CID 91544992) has the molecular formula C28H24FNO7 and a molecular weight of 505.50 g/mol. Its IUPAC name is acetonitrile;(3,5-dibenzoyloxy-4-fluorooxolan-2-yl)methyl benzoate.

Molecular Properties

Compound Nameacetonitrile;(3,5-dibenzoyloxy-4-fluorooxolan-2-yl)methyl benzoate
PubChem CID91544992
Molecular FormulaC28H24FNO7
Molecular Weight505.50 g/mol
Exact Mass505.15
IUPAC Nameacetonitrile;(3,5-dibenzoyloxy-4-fluorooxolan-2-yl)methyl benzoate
SMILESCC#N.O=C(OCC1OC(OC(=O)c2ccccc2)C(F)C1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C26H21FO7.C2H3N/c27-21-22(33-24(29)18-12-6-2-7-13-18)20(16-31-23(28)17-10-4-1-5-11-17)32-26(21)34-25(30)19-14-8-3-9-15-19;1-2-3/h1-15,20-22,26H,16H2;1H3
InChIKeyFNNXBIWBFBFNQW-UHFFFAOYSA-N
XLogP4.52
TPSA111.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.50
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[(4S)-3,5-dibenzoyloxy-4-fluorooxolan-2-yl]methyl benzoate
CID 59915156
[(2R,3R,4S,5R)-3,5-dibenzoyloxy-4-fluorooxolan-2-yl]methyl 4-methylbenzoate
CID 101019750
[(2S,3S,4S)-5-acetyloxy-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate
CID 70023780
[(2S,3S,4R,5S)-5-benzoyloxy-2-ethyl-4-fluorooxolan-3-yl] benzoate
CID 58741926
[(2R,3R,4S,5R)-5-benzoyloxy-2-ethyl-4-fluorooxolan-3-yl] benzoate
CID 170213383
[(2S,3R,4R,5R)-3,4,5-tribenzoyloxyoxolan-2-yl]methyl benzoate
CID 124525731
(3,4,5-tribenzoyloxyoxolan-2-yl)methyl benzoate
CID 11979358
[(2R,3R,4R,5R)-3,4,5,6-tetrabenzoyloxyoxan-2-yl]methyl benzoate
CID 163335544
[(2R,3R,4S,5R)-3,5-dibenzoyloxy-4-chlorooxolan-2-yl]methyl benzoate
CID 69166995
[(2S,3S,4S,5S)-3,5-dibenzoyloxy-4-chlorooxolan-2-yl]methyl benzoate
CID 69166994
[(2S,3S,4R,5S,6S)-3,4,5,6-tetrabenzoyloxyoxan-2-yl]methyl benzoate
CID 124523751
(3,6-dibenzoyloxy-4,5-dimethyloxan-2-yl)methyl benzoate
CID 160727114

Frequently Asked Questions

What is the IUPAC name of acetonitrile;(3,5-dibenzoyloxy-4-fluorooxolan-2-yl)methyl benzoate?
The IUPAC name of acetonitrile;(3,5-dibenzoyloxy-4-fluorooxolan-2-yl)methyl benzoate (CID 91544992) is acetonitrile;(3,5-dibenzoyloxy-4-fluorooxolan-2-yl)methyl benzoate.
What is the SMILES notation for acetonitrile;(3,5-dibenzoyloxy-4-fluorooxolan-2-yl)methyl benzoate?
The canonical SMILES for acetonitrile;(3,5-dibenzoyloxy-4-fluorooxolan-2-yl)methyl benzoate is CC#N.O=C(OCC1OC(OC(=O)c2ccccc2)C(F)C1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of acetonitrile;(3,5-dibenzoyloxy-4-fluorooxolan-2-yl)methyl benzoate?
The InChIKey is FNNXBIWBFBFNQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FO7.C2H3N/c27-21-22(33-24(29)18-12-6-2-7-13-18)20(16-31-23(28)17-10-4-1-5-11-17)32-26(21)34-25(30)19-14-8-3-9-15-19;1-2-3/h1-15,20-22,26H,16H2;1H3.
What are the key properties of acetonitrile;(3,5-dibenzoyloxy-4-fluorooxolan-2-yl)methyl benzoate?
acetonitrile;(3,5-dibenzoyloxy-4-fluorooxolan-2-yl)methyl benzoate has a molecular weight of 505.50 g/mol, XLogP of 4.52, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;(3,5-dibenzoyloxy-4-fluorooxolan-2-yl)methyl benzoate is sourced from PubChem (CID 91544992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).