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

C32H12O12 — CID 159533939

IUPAC4-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)c2cc(-c3ccc4c(c3)C(=O)OC4=O)ccc21.O=C1OC(=O)c2cc(-c3cccc4c3C(=O)OC4=O)ccc21
InChIInChI=1S/2C16H6O6/c17-13-9-3-1-7(5-11(9)15(19)21-13)8-2-4-10-12(6-8)16(20)22-14(10)18;17-13-9-5-4-7(6-11(9)15(19)21-13)8-2-1-3-10-12(8)16(20)22-14(10)18/h2*1-6H
InChIKeyMDIRVYSVHPRKPW-UHFFFAOYSA-N
MW588.44 g/mol
LogP3.95
Rot. Bonds2

About 4-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;5-(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;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione (PubChem CID 159533939) has the molecular formula C32H12O12 and a molecular weight of 588.44 g/mol. Its IUPAC name is 4-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;5-(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;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione
PubChem CID159533939
Molecular FormulaC32H12O12
Molecular Weight588.44 g/mol
Exact Mass588.03
IUPAC Name4-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)c2cc(-c3ccc4c(c3)C(=O)OC4=O)ccc21.O=C1OC(=O)c2cc(-c3cccc4c3C(=O)OC4=O)ccc21
InChIInChI=1S/2C16H6O6/c17-13-9-3-1-7(5-11(9)15(19)21-13)8-2-4-10-12(6-8)16(20)22-14(10)18;17-13-9-5-4-7(6-11(9)15(19)21-13)8-2-1-3-10-12(8)16(20)22-14(10)18/h2*1-6H
InChIKeyMDIRVYSVHPRKPW-UHFFFAOYSA-N
XLogP3.95
TPSA173.48 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.44
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 4-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione with MolForge

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Related Compounds

5-[4-[4-[4-(1,3-dioxo-2-benzofuran-5-yl)phenyl]phenyl]phenyl]-2-benzofuran-1,3-dione
CID 102372125
12-hydroxy-6,15-dioxatetracyclo[9.7.0.04,17.08,13]octadeca-1(18),2,4(17),8(13),9,11-hexaene-5,7,14,16-tetrone
CID 57145576
5-(1,3-dioxo-2-benzofuran-5-yl)-4-(2-fluoroethyl)-2-benzofuran-1,3-dione
CID 171053529
7,12-dioxatetracyclo[12.3.1.02,9.05,10]octadeca-1(18),2(9),3,5(10),14,16-hexaene-6,8,11,13-tetrone
CID 56628669
benzene-1,4-diamine;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione
CID 159673650
5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone
CID 131738135
2-acetyl-4-(1,3-dioxo-2-benzofuran-4-yl)benzoic acid
CID 146758850
5-[4-(trifluoromethyl)phenyl]-2-benzofuran-1,3-dione
CID 89288630
5-[4-(3-oxo-1a,7b-dihydrooxireno[2,3-c]isochromen-5-yl)phenyl]-2-benzofuran-1,3-dione
CID 147780935
2-benzofuran-1,3-dione
CID 123741998
2-benzofuran-1,3-dione
CID 163894732
5-(1,3-dioxoinden-5-yl)-6-phenyl-2-benzofuran-1,3-dione
CID 143653406

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;5-(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;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione (CID 159533939) is 4-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;5-(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;5-(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;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione is O=C1OC(=O)c2cc(-c3ccc4c(c3)C(=O)OC4=O)ccc21.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;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione?
The InChIKey is MDIRVYSVHPRKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H6O6/c17-13-9-3-1-7(5-11(9)15(19)21-13)8-2-4-10-12(6-8)16(20)22-14(10)18;17-13-9-5-4-7(6-11(9)15(19)21-13)8-2-1-3-10-12(8)16(20)22-14(10)18/h2*1-6H.
What are the key properties of 4-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;5-(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;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione has a molecular weight of 588.44 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 12 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;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione is sourced from PubChem (CID 159533939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).