[2-(5-acetyloxy-1-benzofuran-2-carbonyl)-1-benzofuran-5-yl] acetate

C21H14O7 — CID 13471348

IUPAC[2-(5-acetyloxy-1-benzofuran-2-carbonyl)-1-benzofuran-5-yl] acetate
SMILESCC(=O)Oc1ccc2oc(C(=O)c3cc4cc(OC(C)=O)ccc4o3)cc2c1
InChIInChI=1S/C21H14O7/c1-11(22)25-15-3-5-17-13(7-15)9-19(27-17)21(24)20-10-14-8-16(26-12(2)23)4-6-18(14)28-20/h3-10H,1-2H3
InChIKeyUACDZFCKAGJOFV-UHFFFAOYSA-N
MW378.34 g/mol
LogP4.26
Rot. Bonds4

About [2-(5-acetyloxy-1-benzofuran-2-carbonyl)-1-benzofuran-5-yl] acetate

[2-(5-acetyloxy-1-benzofuran-2-carbonyl)-1-benzofuran-5-yl] acetate (PubChem CID 13471348) has the molecular formula C21H14O7 and a molecular weight of 378.34 g/mol. Its IUPAC name is [2-(5-acetyloxy-1-benzofuran-2-carbonyl)-1-benzofuran-5-yl] acetate.

Molecular Properties

Compound Name[2-(5-acetyloxy-1-benzofuran-2-carbonyl)-1-benzofuran-5-yl] acetate
PubChem CID13471348
Molecular FormulaC21H14O7
Molecular Weight378.34 g/mol
Exact Mass378.07
IUPAC Name[2-(5-acetyloxy-1-benzofuran-2-carbonyl)-1-benzofuran-5-yl] acetate
SMILESCC(=O)Oc1ccc2oc(C(=O)c3cc4cc(OC(C)=O)ccc4o3)cc2c1
InChIInChI=1S/C21H14O7/c1-11(22)25-15-3-5-17-13(7-15)9-19(27-17)21(24)20-10-14-8-16(26-12(2)23)4-6-18(14)28-20/h3-10H,1-2H3
InChIKeyUACDZFCKAGJOFV-UHFFFAOYSA-N
XLogP4.26
TPSA95.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.34
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 [2-(5-acetyloxy-1-benzofuran-2-carbonyl)-1-benzofuran-5-yl] acetate?
The IUPAC name of [2-(5-acetyloxy-1-benzofuran-2-carbonyl)-1-benzofuran-5-yl] acetate (CID 13471348) is [2-(5-acetyloxy-1-benzofuran-2-carbonyl)-1-benzofuran-5-yl] acetate.
What is the SMILES notation for [2-(5-acetyloxy-1-benzofuran-2-carbonyl)-1-benzofuran-5-yl] acetate?
The canonical SMILES for [2-(5-acetyloxy-1-benzofuran-2-carbonyl)-1-benzofuran-5-yl] acetate is CC(=O)Oc1ccc2oc(C(=O)c3cc4cc(OC(C)=O)ccc4o3)cc2c1.
What is the InChIKey of [2-(5-acetyloxy-1-benzofuran-2-carbonyl)-1-benzofuran-5-yl] acetate?
The InChIKey is UACDZFCKAGJOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14O7/c1-11(22)25-15-3-5-17-13(7-15)9-19(27-17)21(24)20-10-14-8-16(26-12(2)23)4-6-18(14)28-20/h3-10H,1-2H3.
What are the key properties of [2-(5-acetyloxy-1-benzofuran-2-carbonyl)-1-benzofuran-5-yl] acetate?
[2-(5-acetyloxy-1-benzofuran-2-carbonyl)-1-benzofuran-5-yl] acetate has a molecular weight of 378.34 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-acetyloxy-1-benzofuran-2-carbonyl)-1-benzofuran-5-yl] acetate is sourced from PubChem (CID 13471348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).