(9-acetyloxy-2-propanoylbenzo[f][1]benzofuran-4-yl) acetate

C19H16O6 — CID 66546638

IUPAC(9-acetyloxy-2-propanoylbenzo[f][1]benzofuran-4-yl) acetate
SMILESCCC(=O)c1cc2c(OC(C)=O)c3ccccc3c(OC(C)=O)c2o1
InChIInChI=1S/C19H16O6/c1-4-15(22)16-9-14-17(23-10(2)20)12-7-5-6-8-13(12)18(19(14)25-16)24-11(3)21/h5-9H,4H2,1-3H3
InChIKeyVTTRJSPXJSMLBZ-UHFFFAOYSA-N
MW340.33 g/mol
LogP4.03
Rot. Bonds4

About (9-acetyloxy-2-propanoylbenzo[f][1]benzofuran-4-yl) acetate

(9-acetyloxy-2-propanoylbenzo[f][1]benzofuran-4-yl) acetate (PubChem CID 66546638) has the molecular formula C19H16O6 and a molecular weight of 340.33 g/mol. Its IUPAC name is (9-acetyloxy-2-propanoylbenzo[f][1]benzofuran-4-yl) acetate.

Molecular Properties

Compound Name(9-acetyloxy-2-propanoylbenzo[f][1]benzofuran-4-yl) acetate
PubChem CID66546638
Molecular FormulaC19H16O6
Molecular Weight340.33 g/mol
Exact Mass340.09
IUPAC Name(9-acetyloxy-2-propanoylbenzo[f][1]benzofuran-4-yl) acetate
SMILESCCC(=O)c1cc2c(OC(C)=O)c3ccccc3c(OC(C)=O)c2o1
InChIInChI=1S/C19H16O6/c1-4-15(22)16-9-14-17(23-10(2)20)12-7-5-6-8-13(12)18(19(14)25-16)24-11(3)21/h5-9H,4H2,1-3H3
InChIKeyVTTRJSPXJSMLBZ-UHFFFAOYSA-N
XLogP4.03
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (9-acetyloxy-2-propanoylbenzo[f][1]benzofuran-4-yl) acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (9-acetyloxy-2-propanoylbenzo[f][1]benzofuran-4-yl) acetate?
The IUPAC name of (9-acetyloxy-2-propanoylbenzo[f][1]benzofuran-4-yl) acetate (CID 66546638) is (9-acetyloxy-2-propanoylbenzo[f][1]benzofuran-4-yl) acetate.
What is the SMILES notation for (9-acetyloxy-2-propanoylbenzo[f][1]benzofuran-4-yl) acetate?
The canonical SMILES for (9-acetyloxy-2-propanoylbenzo[f][1]benzofuran-4-yl) acetate is CCC(=O)c1cc2c(OC(C)=O)c3ccccc3c(OC(C)=O)c2o1.
What is the InChIKey of (9-acetyloxy-2-propanoylbenzo[f][1]benzofuran-4-yl) acetate?
The InChIKey is VTTRJSPXJSMLBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O6/c1-4-15(22)16-9-14-17(23-10(2)20)12-7-5-6-8-13(12)18(19(14)25-16)24-11(3)21/h5-9H,4H2,1-3H3.
What are the key properties of (9-acetyloxy-2-propanoylbenzo[f][1]benzofuran-4-yl) acetate?
(9-acetyloxy-2-propanoylbenzo[f][1]benzofuran-4-yl) acetate has a molecular weight of 340.33 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9-acetyloxy-2-propanoylbenzo[f][1]benzofuran-4-yl) acetate is sourced from PubChem (CID 66546638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).