[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl] benzoate

C23H14O6 — CID 15480866

IUPAC[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl] benzoate
SMILESO=C(Oc1ccc2c(c1)O/C(=C\c1ccc3c(c1)OCO3)C2=O)c1ccccc1
InChIInChI=1S/C23H14O6/c24-22-17-8-7-16(28-23(25)15-4-2-1-3-5-15)12-19(17)29-21(22)11-14-6-9-18-20(10-14)27-13-26-18/h1-12H,13H2/b21-11-
InChIKeyTVJNCJMXUHXYLG-NHDPSOOVSA-N
MW386.36 g/mol
LogP4.25
Rot. Bonds3

About [(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl] benzoate

[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl] benzoate (PubChem CID 15480866) has the molecular formula C23H14O6 and a molecular weight of 386.36 g/mol. Its IUPAC name is [(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl] benzoate.

Molecular Properties

Compound Name[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl] benzoate
PubChem CID15480866
Molecular FormulaC23H14O6
Molecular Weight386.36 g/mol
Exact Mass386.08
IUPAC Name[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl] benzoate
SMILESO=C(Oc1ccc2c(c1)O/C(=C\c1ccc3c(c1)OCO3)C2=O)c1ccccc1
InChIInChI=1S/C23H14O6/c24-22-17-8-7-16(28-23(25)15-4-2-1-3-5-15)12-19(17)29-21(22)11-14-6-9-18-20(10-14)27-13-26-18/h1-12H,13H2/b21-11-
InChIKeyTVJNCJMXUHXYLG-NHDPSOOVSA-N
XLogP4.25
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.36
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl] benzoate?
The IUPAC name of [(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl] benzoate (CID 15480866) is [(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl] benzoate.
What is the SMILES notation for [(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl] benzoate?
The canonical SMILES for [(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl] benzoate is O=C(Oc1ccc2c(c1)O/C(=C\c1ccc3c(c1)OCO3)C2=O)c1ccccc1.
What is the InChIKey of [(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl] benzoate?
The InChIKey is TVJNCJMXUHXYLG-NHDPSOOVSA-N. The full InChI is InChI=1S/C23H14O6/c24-22-17-8-7-16(28-23(25)15-4-2-1-3-5-15)12-19(17)29-21(22)11-14-6-9-18-20(10-14)27-13-26-18/h1-12H,13H2/b21-11-.
What are the key properties of [(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl] benzoate?
[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl] benzoate has a molecular weight of 386.36 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl] benzoate is sourced from PubChem (CID 15480866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).