[3-(benzoyloxymethyl)-2-fluorophenyl]methyl benzoate

C22H17FO4 — CID 2805759

IUPAC[3-(benzoyloxymethyl)-2-fluorophenyl]methyl benzoate
SMILESO=C(OCc1cccc(COC(=O)c2ccccc2)c1F)c1ccccc1
InChIInChI=1S/C22H17FO4/c23-20-18(14-26-21(24)16-8-3-1-4-9-16)12-7-13-19(20)15-27-22(25)17-10-5-2-6-11-17/h1-13H,14-15H2
InChIKeyMHKTXGXGXDWLPE-UHFFFAOYSA-N
MW364.37 g/mol
LogP4.54
Rot. Bonds6

About [3-(benzoyloxymethyl)-2-fluorophenyl]methyl benzoate

[3-(benzoyloxymethyl)-2-fluorophenyl]methyl benzoate (PubChem CID 2805759) has the molecular formula C22H17FO4 and a molecular weight of 364.37 g/mol. Its IUPAC name is [3-(benzoyloxymethyl)-2-fluorophenyl]methyl benzoate.

Molecular Properties

Compound Name[3-(benzoyloxymethyl)-2-fluorophenyl]methyl benzoate
PubChem CID2805759
Molecular FormulaC22H17FO4
Molecular Weight364.37 g/mol
Exact Mass364.11
IUPAC Name[3-(benzoyloxymethyl)-2-fluorophenyl]methyl benzoate
SMILESO=C(OCc1cccc(COC(=O)c2ccccc2)c1F)c1ccccc1
InChIInChI=1S/C22H17FO4/c23-20-18(14-26-21(24)16-8-3-1-4-9-16)12-7-13-19(20)15-27-22(25)17-10-5-2-6-11-17/h1-13H,14-15H2
InChIKeyMHKTXGXGXDWLPE-UHFFFAOYSA-N
XLogP4.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.37
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(benzoyloxymethyl)-2-fluorophenyl]methyl benzoate?
The IUPAC name of [3-(benzoyloxymethyl)-2-fluorophenyl]methyl benzoate (CID 2805759) is [3-(benzoyloxymethyl)-2-fluorophenyl]methyl benzoate.
What is the SMILES notation for [3-(benzoyloxymethyl)-2-fluorophenyl]methyl benzoate?
The canonical SMILES for [3-(benzoyloxymethyl)-2-fluorophenyl]methyl benzoate is O=C(OCc1cccc(COC(=O)c2ccccc2)c1F)c1ccccc1.
What is the InChIKey of [3-(benzoyloxymethyl)-2-fluorophenyl]methyl benzoate?
The InChIKey is MHKTXGXGXDWLPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FO4/c23-20-18(14-26-21(24)16-8-3-1-4-9-16)12-7-13-19(20)15-27-22(25)17-10-5-2-6-11-17/h1-13H,14-15H2.
What are the key properties of [3-(benzoyloxymethyl)-2-fluorophenyl]methyl benzoate?
[3-(benzoyloxymethyl)-2-fluorophenyl]methyl benzoate has a molecular weight of 364.37 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(benzoyloxymethyl)-2-fluorophenyl]methyl benzoate is sourced from PubChem (CID 2805759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).