3-(1,3-benzodioxol-5-ylmethylidene)-2-benzofuran-1-one

C16H10O4 — CID 71353553

IUPAC3-(1,3-benzodioxol-5-ylmethylidene)-2-benzofuran-1-one
SMILESO=C1OC(=Cc2ccc3c(c2)OCO3)c2ccccc21
InChIInChI=1S/C16H10O4/c17-16-12-4-2-1-3-11(12)14(20-16)7-10-5-6-13-15(8-10)19-9-18-13/h1-8H,9H2
InChIKeyVYUQITGMYUETQM-UHFFFAOYSA-N
MW266.25 g/mol
LogP3.08
Rot. Bonds1

About 3-(1,3-benzodioxol-5-ylmethylidene)-2-benzofuran-1-one

3-(1,3-benzodioxol-5-ylmethylidene)-2-benzofuran-1-one (PubChem CID 71353553) has the molecular formula C16H10O4 and a molecular weight of 266.25 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethylidene)-2-benzofuran-1-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethylidene)-2-benzofuran-1-one
PubChem CID71353553
Molecular FormulaC16H10O4
Molecular Weight266.25 g/mol
Exact Mass266.06
IUPAC Name3-(1,3-benzodioxol-5-ylmethylidene)-2-benzofuran-1-one
SMILESO=C1OC(=Cc2ccc3c(c2)OCO3)c2ccccc21
InChIInChI=1S/C16H10O4/c17-16-12-4-2-1-3-11(12)14(20-16)7-10-5-6-13-15(8-10)19-9-18-13/h1-8H,9H2
InChIKeyVYUQITGMYUETQM-UHFFFAOYSA-N
XLogP3.08
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethylidene)-2-benzofuran-1-one?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethylidene)-2-benzofuran-1-one (CID 71353553) is 3-(1,3-benzodioxol-5-ylmethylidene)-2-benzofuran-1-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethylidene)-2-benzofuran-1-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethylidene)-2-benzofuran-1-one is O=C1OC(=Cc2ccc3c(c2)OCO3)c2ccccc21.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethylidene)-2-benzofuran-1-one?
The InChIKey is VYUQITGMYUETQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10O4/c17-16-12-4-2-1-3-11(12)14(20-16)7-10-5-6-13-15(8-10)19-9-18-13/h1-8H,9H2.
What are the key properties of 3-(1,3-benzodioxol-5-ylmethylidene)-2-benzofuran-1-one?
3-(1,3-benzodioxol-5-ylmethylidene)-2-benzofuran-1-one has a molecular weight of 266.25 g/mol, XLogP of 3.08, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethylidene)-2-benzofuran-1-one is sourced from PubChem (CID 71353553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).