benzene;bis(2-benzofuran-1,3-dione);propane

C28H30O6 — CID 157076955

IUPACbenzene;bis(2-benzofuran-1,3-dione);propane
SMILESCCC.CCC.O=C1OC(=O)c2ccccc21.O=C1OC(=O)c2ccccc21.c1ccccc1
InChIInChI=1S/2C8H4O3.C6H6.2C3H8/c2*9-7-5-3-1-2-4-6(5)8(10)11-7;1-2-4-6-5-3-1;2*1-3-2/h2*1-4H;1-6H;2*3H2,1-2H3
InChIKeyADBSTPORSAFAHX-UHFFFAOYSA-N
MW462.54 g/mol
LogP6.51
Rot. Bonds

About benzene;bis(2-benzofuran-1,3-dione);propane

benzene;bis(2-benzofuran-1,3-dione);propane (PubChem CID 157076955) has the molecular formula C28H30O6 and a molecular weight of 462.54 g/mol. Its IUPAC name is benzene;bis(2-benzofuran-1,3-dione);propane.

Molecular Properties

Compound Namebenzene;bis(2-benzofuran-1,3-dione);propane
PubChem CID157076955
Molecular FormulaC28H30O6
Molecular Weight462.54 g/mol
Exact Mass462.20
IUPAC Namebenzene;bis(2-benzofuran-1,3-dione);propane
SMILESCCC.CCC.O=C1OC(=O)c2ccccc21.O=C1OC(=O)c2ccccc21.c1ccccc1
InChIInChI=1S/2C8H4O3.C6H6.2C3H8/c2*9-7-5-3-1-2-4-6(5)8(10)11-7;1-2-4-6-5-3-1;2*1-3-2/h2*1-4H;1-6H;2*3H2,1-2H3
InChIKeyADBSTPORSAFAHX-UHFFFAOYSA-N
XLogP6.51
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.54
LogP ≤ 56.51
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

benzene;2-benzofuran-1,3-dione;ethane;propane
CID 158385205
2-benzofuran-1,3-dione;ethane;propane
CID 91608967
2-benzofuran-1,3-dione;ethane;methane;propane
CID 159420512
azane;2-benzofuran-1,3-dione;butane
CID 173276940
bis(2-benzofuran-1,3-dione);ethane
CID 143680396
2-benzofuran-1,3-dione
CID 123741998
2-benzofuran-1,3-dione
CID 163894732
bis(2-benzofuran-1,3-dione);ethoxyethane
CID 87972928
2-benzofuran-1,3-dione;ethane;molecular iodine
CID 160781594
2-benzofuran-1,3-dione;ethanamine;trifluoroborane
CID 159616392
CID 87935990
CID 87935990
2-benzofuran-1,3-dione;octadecanoic acid
CID 88717434

Frequently Asked Questions

What is the IUPAC name of benzene;bis(2-benzofuran-1,3-dione);propane?
The IUPAC name of benzene;bis(2-benzofuran-1,3-dione);propane (CID 157076955) is benzene;bis(2-benzofuran-1,3-dione);propane.
What is the SMILES notation for benzene;bis(2-benzofuran-1,3-dione);propane?
The canonical SMILES for benzene;bis(2-benzofuran-1,3-dione);propane is CCC.CCC.O=C1OC(=O)c2ccccc21.O=C1OC(=O)c2ccccc21.c1ccccc1.
What is the InChIKey of benzene;bis(2-benzofuran-1,3-dione);propane?
The InChIKey is ADBSTPORSAFAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H4O3.C6H6.2C3H8/c2*9-7-5-3-1-2-4-6(5)8(10)11-7;1-2-4-6-5-3-1;2*1-3-2/h2*1-4H;1-6H;2*3H2,1-2H3.
What are the key properties of benzene;bis(2-benzofuran-1,3-dione);propane?
benzene;bis(2-benzofuran-1,3-dione);propane has a molecular weight of 462.54 g/mol, XLogP of 6.51, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;bis(2-benzofuran-1,3-dione);propane is sourced from PubChem (CID 157076955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).