5-(2,6-dimethylphenoxy)-2-benzofuran-1,3-dione

C16H12O4 — CID 14617994

IUPAC5-(2,6-dimethylphenoxy)-2-benzofuran-1,3-dione
SMILESCc1cccc(C)c1Oc1ccc2c(c1)C(=O)OC2=O
InChIInChI=1S/C16H12O4/c1-9-4-3-5-10(2)14(9)19-11-6-7-12-13(8-11)16(18)20-15(12)17/h3-8H,1-2H3
InChIKeyZFRCBLLKGGXOGG-UHFFFAOYSA-N
MW268.27 g/mol
LogP3.41
Rot. Bonds2

About 5-(2,6-dimethylphenoxy)-2-benzofuran-1,3-dione

5-(2,6-dimethylphenoxy)-2-benzofuran-1,3-dione (PubChem CID 14617994) has the molecular formula C16H12O4 and a molecular weight of 268.27 g/mol. Its IUPAC name is 5-(2,6-dimethylphenoxy)-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name5-(2,6-dimethylphenoxy)-2-benzofuran-1,3-dione
PubChem CID14617994
Molecular FormulaC16H12O4
Molecular Weight268.27 g/mol
Exact Mass268.07
IUPAC Name5-(2,6-dimethylphenoxy)-2-benzofuran-1,3-dione
SMILESCc1cccc(C)c1Oc1ccc2c(c1)C(=O)OC2=O
InChIInChI=1S/C16H12O4/c1-9-4-3-5-10(2)14(9)19-11-6-7-12-13(8-11)16(18)20-15(12)17/h3-8H,1-2H3
InChIKeyZFRCBLLKGGXOGG-UHFFFAOYSA-N
XLogP3.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2,6-dimethylphenoxy)-2-benzofuran-1,3-dione?
The IUPAC name of 5-(2,6-dimethylphenoxy)-2-benzofuran-1,3-dione (CID 14617994) is 5-(2,6-dimethylphenoxy)-2-benzofuran-1,3-dione.
What is the SMILES notation for 5-(2,6-dimethylphenoxy)-2-benzofuran-1,3-dione?
The canonical SMILES for 5-(2,6-dimethylphenoxy)-2-benzofuran-1,3-dione is Cc1cccc(C)c1Oc1ccc2c(c1)C(=O)OC2=O.
What is the InChIKey of 5-(2,6-dimethylphenoxy)-2-benzofuran-1,3-dione?
The InChIKey is ZFRCBLLKGGXOGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O4/c1-9-4-3-5-10(2)14(9)19-11-6-7-12-13(8-11)16(18)20-15(12)17/h3-8H,1-2H3.
What are the key properties of 5-(2,6-dimethylphenoxy)-2-benzofuran-1,3-dione?
5-(2,6-dimethylphenoxy)-2-benzofuran-1,3-dione has a molecular weight of 268.27 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-dimethylphenoxy)-2-benzofuran-1,3-dione is sourced from PubChem (CID 14617994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).