4-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione

C16H6O6 — CID 3084646

IUPAC4-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)c2cc(-c3cccc4c3C(=O)OC4=O)ccc21
InChIInChI=1S/C16H6O6/c17-13-9-5-4-7(6-11(9)15(19)21-13)8-2-1-3-10-12(8)16(20)22-14(10)18/h1-6H
InChIKeyFYYYKXFEKMGYLZ-UHFFFAOYSA-N
MW294.22 g/mol
LogP1.97
Rot. Bonds1

About 4-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione

4-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione (PubChem CID 3084646) has the molecular formula C16H6O6 and a molecular weight of 294.22 g/mol. Its IUPAC name is 4-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name4-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione
PubChem CID3084646
Molecular FormulaC16H6O6
Molecular Weight294.22 g/mol
Exact Mass294.02
IUPAC Name4-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)c2cc(-c3cccc4c3C(=O)OC4=O)ccc21
InChIInChI=1S/C16H6O6/c17-13-9-5-4-7(6-11(9)15(19)21-13)8-2-1-3-10-12(8)16(20)22-14(10)18/h1-6H
InChIKeyFYYYKXFEKMGYLZ-UHFFFAOYSA-N
XLogP1.97
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.22
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Phthalic Anhydride
CID 6811
Pyromellitic dianhydride
CID 6966
Trimellitic anhydride
CID 11089
Phthalide
CID 6885
4-Methylphthalic anhydride
CID 88069
4,4'-Carbonyldiphthalic anhydride
CID 75498
Dimethyl 4,4'-biphenyldicarboxylate
CID 13099
5,5'-Bi-2-benzofuran-1,1',3,3'-tetrone
CID 75494
Dimethyl-2,6-naphthalenedicarboxylate
CID 61225
3-Phenylphthalide
CID 95365
Trimellitic anhydride chloride
CID 70998
4-Methyl-1,3-isobenzofurandione
CID 98500

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione?
The IUPAC name of 4-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione (CID 3084646) is 4-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione.
What is the SMILES notation for 4-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione?
The canonical SMILES for 4-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione is O=C1OC(=O)c2cc(-c3cccc4c3C(=O)OC4=O)ccc21.
What is the InChIKey of 4-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione?
The InChIKey is FYYYKXFEKMGYLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H6O6/c17-13-9-5-4-7(6-11(9)15(19)21-13)8-2-1-3-10-12(8)16(20)22-14(10)18/h1-6H.
What are the key properties of 4-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione?
4-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione has a molecular weight of 294.22 g/mol, XLogP of 1.97, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione is sourced from PubChem (CID 3084646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).