(3-acetyloxy-4-benzoylphenyl) acetate

C17H14O5 — CID 3423839

IUPAC(3-acetyloxy-4-benzoylphenyl) acetate
SMILESCC(=O)Oc1ccc(C(=O)c2ccccc2)c(OC(C)=O)c1
InChIInChI=1S/C17H14O5/c1-11(18)21-14-8-9-15(16(10-14)22-12(2)19)17(20)13-6-4-3-5-7-13/h3-10H,1-2H3
InChIKeyBPOQMDAPVNAZKQ-UHFFFAOYSA-N
MW298.29 g/mol
LogP2.77
Rot. Bonds4

About (3-acetyloxy-4-benzoylphenyl) acetate

(3-acetyloxy-4-benzoylphenyl) acetate (PubChem CID 3423839) has the molecular formula C17H14O5 and a molecular weight of 298.29 g/mol. Its IUPAC name is (3-acetyloxy-4-benzoylphenyl) acetate.

Molecular Properties

Compound Name(3-acetyloxy-4-benzoylphenyl) acetate
PubChem CID3423839
Molecular FormulaC17H14O5
Molecular Weight298.29 g/mol
Exact Mass298.08
IUPAC Name(3-acetyloxy-4-benzoylphenyl) acetate
SMILESCC(=O)Oc1ccc(C(=O)c2ccccc2)c(OC(C)=O)c1
InChIInChI=1S/C17H14O5/c1-11(18)21-14-8-9-15(16(10-14)22-12(2)19)17(20)13-6-4-3-5-7-13/h3-10H,1-2H3
InChIKeyBPOQMDAPVNAZKQ-UHFFFAOYSA-N
XLogP2.77
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-acetyloxy-4-benzoylphenyl) acetate?
The IUPAC name of (3-acetyloxy-4-benzoylphenyl) acetate (CID 3423839) is (3-acetyloxy-4-benzoylphenyl) acetate.
What is the SMILES notation for (3-acetyloxy-4-benzoylphenyl) acetate?
The canonical SMILES for (3-acetyloxy-4-benzoylphenyl) acetate is CC(=O)Oc1ccc(C(=O)c2ccccc2)c(OC(C)=O)c1.
What is the InChIKey of (3-acetyloxy-4-benzoylphenyl) acetate?
The InChIKey is BPOQMDAPVNAZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O5/c1-11(18)21-14-8-9-15(16(10-14)22-12(2)19)17(20)13-6-4-3-5-7-13/h3-10H,1-2H3.
What are the key properties of (3-acetyloxy-4-benzoylphenyl) acetate?
(3-acetyloxy-4-benzoylphenyl) acetate has a molecular weight of 298.29 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyloxy-4-benzoylphenyl) acetate is sourced from PubChem (CID 3423839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).