[2-(4-acetyloxyphenyl)-2-oxoethyl] benzoate

C17H14O5 — CID 4569147

IUPAC[2-(4-acetyloxyphenyl)-2-oxoethyl] benzoate
SMILESCC(=O)Oc1ccc(C(=O)COC(=O)c2ccccc2)cc1
InChIInChI=1S/C17H14O5/c1-12(18)22-15-9-7-13(8-10-15)16(19)11-21-17(20)14-5-3-2-4-6-14/h2-10H,11H2,1H3
InChIKeyOTBZUEJDDKIWGZ-UHFFFAOYSA-N
MW298.29 g/mol
LogP2.65
Rot. Bonds5

About [2-(4-acetyloxyphenyl)-2-oxoethyl] benzoate

[2-(4-acetyloxyphenyl)-2-oxoethyl] benzoate (PubChem CID 4569147) has the molecular formula C17H14O5 and a molecular weight of 298.29 g/mol. Its IUPAC name is [2-(4-acetyloxyphenyl)-2-oxoethyl] benzoate.

Molecular Properties

Compound Name[2-(4-acetyloxyphenyl)-2-oxoethyl] benzoate
PubChem CID4569147
Molecular FormulaC17H14O5
Molecular Weight298.29 g/mol
Exact Mass298.08
IUPAC Name[2-(4-acetyloxyphenyl)-2-oxoethyl] benzoate
SMILESCC(=O)Oc1ccc(C(=O)COC(=O)c2ccccc2)cc1
InChIInChI=1S/C17H14O5/c1-12(18)22-15-9-7-13(8-10-15)16(19)11-21-17(20)14-5-3-2-4-6-14/h2-10H,11H2,1H3
InChIKeyOTBZUEJDDKIWGZ-UHFFFAOYSA-N
XLogP2.65
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

phenacyl 4-[4-(4-phenacyloxycarbonylphenoxy)benzoyl]benzoate
CID 3094530
[2-(4-ethoxyphenyl)-2-oxoethyl] 4-benzoylbenzoate
CID 7203723
[2-(4-acetyloxyphenyl)-2-oxoethyl] naphthalene-1-carboxylate
CID 3298622
benzyl 4-acetyloxybenzoate
CID 734064
[2-(2-chlorophenyl)-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate
CID 8661720
[2-(4-benzoyloxyphenyl)-2-oxoethyl] 2-methylbenzoate
CID 19645386
[2-(4-acetyloxyphenyl)-2-oxoethyl] furan-2-carboxylate
CID 3549014
phenacyl 4-aminobenzoate
CID 781350
[2-(4-benzoyloxyphenyl)-2-oxoethyl] 3-bromobenzoate
CID 1218403
[2-(3,4-difluorophenyl)-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate
CID 8661722
[2-(4-acetyloxyphenyl)-2-oxoethyl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 126190703
6-(4-acetyloxybenzoyl)oxyhexyl 4-acetyloxybenzoate
CID 54565430

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetyloxyphenyl)-2-oxoethyl] benzoate?
The IUPAC name of [2-(4-acetyloxyphenyl)-2-oxoethyl] benzoate (CID 4569147) is [2-(4-acetyloxyphenyl)-2-oxoethyl] benzoate.
What is the SMILES notation for [2-(4-acetyloxyphenyl)-2-oxoethyl] benzoate?
The canonical SMILES for [2-(4-acetyloxyphenyl)-2-oxoethyl] benzoate is CC(=O)Oc1ccc(C(=O)COC(=O)c2ccccc2)cc1.
What is the InChIKey of [2-(4-acetyloxyphenyl)-2-oxoethyl] benzoate?
The InChIKey is OTBZUEJDDKIWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O5/c1-12(18)22-15-9-7-13(8-10-15)16(19)11-21-17(20)14-5-3-2-4-6-14/h2-10H,11H2,1H3.
What are the key properties of [2-(4-acetyloxyphenyl)-2-oxoethyl] benzoate?
[2-(4-acetyloxyphenyl)-2-oxoethyl] benzoate has a molecular weight of 298.29 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetyloxyphenyl)-2-oxoethyl] benzoate is sourced from PubChem (CID 4569147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).