2-(1,3-benzodioxol-5-ylmethylidene)-4-hydroxy-1-benzofuran-3-one

C16H10O5 — CID 162235943

IUPAC2-(1,3-benzodioxol-5-ylmethylidene)-4-hydroxy-1-benzofuran-3-one
SMILESO=C1C(=Cc2ccc3c(c2)OCO3)Oc2cccc(O)c21
InChIInChI=1S/C16H10O5/c17-10-2-1-3-12-15(10)16(18)14(21-12)7-9-4-5-11-13(6-9)20-8-19-11/h1-7,17H,8H2
InChIKeyZWBBVIFEDBHNDP-UHFFFAOYSA-N
MW282.25 g/mol
LogP2.74
Rot. Bonds1

About 2-(1,3-benzodioxol-5-ylmethylidene)-4-hydroxy-1-benzofuran-3-one

2-(1,3-benzodioxol-5-ylmethylidene)-4-hydroxy-1-benzofuran-3-one (PubChem CID 162235943) has the molecular formula C16H10O5 and a molecular weight of 282.25 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethylidene)-4-hydroxy-1-benzofuran-3-one.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethylidene)-4-hydroxy-1-benzofuran-3-one
PubChem CID162235943
Molecular FormulaC16H10O5
Molecular Weight282.25 g/mol
Exact Mass282.05
IUPAC Name2-(1,3-benzodioxol-5-ylmethylidene)-4-hydroxy-1-benzofuran-3-one
SMILESO=C1C(=Cc2ccc3c(c2)OCO3)Oc2cccc(O)c21
InChIInChI=1S/C16H10O5/c17-10-2-1-3-12-15(10)16(18)14(21-12)7-9-4-5-11-13(6-9)20-8-19-11/h1-7,17H,8H2
InChIKeyZWBBVIFEDBHNDP-UHFFFAOYSA-N
XLogP2.74
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethylidene)-4-hydroxy-1-benzofuran-3-one?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethylidene)-4-hydroxy-1-benzofuran-3-one (CID 162235943) is 2-(1,3-benzodioxol-5-ylmethylidene)-4-hydroxy-1-benzofuran-3-one.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethylidene)-4-hydroxy-1-benzofuran-3-one?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethylidene)-4-hydroxy-1-benzofuran-3-one is O=C1C(=Cc2ccc3c(c2)OCO3)Oc2cccc(O)c21.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethylidene)-4-hydroxy-1-benzofuran-3-one?
The InChIKey is ZWBBVIFEDBHNDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10O5/c17-10-2-1-3-12-15(10)16(18)14(21-12)7-9-4-5-11-13(6-9)20-8-19-11/h1-7,17H,8H2.
What are the key properties of 2-(1,3-benzodioxol-5-ylmethylidene)-4-hydroxy-1-benzofuran-3-one?
2-(1,3-benzodioxol-5-ylmethylidene)-4-hydroxy-1-benzofuran-3-one has a molecular weight of 282.25 g/mol, XLogP of 2.74, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethylidene)-4-hydroxy-1-benzofuran-3-one is sourced from PubChem (CID 162235943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).