[3-oxo-4-[(3-oxo-1-propanoyloxy-1H-2-benzofuran-4-yl)methyl]-1H-2-benzofuran-1-yl] propanoate

C23H20O8 — CID 23314250

IUPAC[3-oxo-4-[(3-oxo-1-propanoyloxy-1H-2-benzofuran-4-yl)methyl]-1H-2-benzofuran-1-yl] propanoate
SMILESCCC(=O)OC1OC(=O)c2c(Cc3cccc4c3C(=O)OC4OC(=O)CC)cccc21
InChIInChI=1S/C23H20O8/c1-3-16(24)28-22-14-9-5-7-12(18(14)20(26)30-22)11-13-8-6-10-15-19(13)21(27)31-23(15)29-17(25)4-2/h5-10,22-23H,3-4,11H2,1-2H3
InChIKeyLNAXMVXYCNETPC-UHFFFAOYSA-N
MW424.41 g/mol
LogP3.52
Rot. Bonds6

About [3-oxo-4-[(3-oxo-1-propanoyloxy-1H-2-benzofuran-4-yl)methyl]-1H-2-benzofuran-1-yl] propanoate

[3-oxo-4-[(3-oxo-1-propanoyloxy-1H-2-benzofuran-4-yl)methyl]-1H-2-benzofuran-1-yl] propanoate (PubChem CID 23314250) has the molecular formula C23H20O8 and a molecular weight of 424.41 g/mol. Its IUPAC name is [3-oxo-4-[(3-oxo-1-propanoyloxy-1H-2-benzofuran-4-yl)methyl]-1H-2-benzofuran-1-yl] propanoate.

Molecular Properties

Compound Name[3-oxo-4-[(3-oxo-1-propanoyloxy-1H-2-benzofuran-4-yl)methyl]-1H-2-benzofuran-1-yl] propanoate
PubChem CID23314250
Molecular FormulaC23H20O8
Molecular Weight424.41 g/mol
Exact Mass424.12
IUPAC Name[3-oxo-4-[(3-oxo-1-propanoyloxy-1H-2-benzofuran-4-yl)methyl]-1H-2-benzofuran-1-yl] propanoate
SMILESCCC(=O)OC1OC(=O)c2c(Cc3cccc4c3C(=O)OC4OC(=O)CC)cccc21
InChIInChI=1S/C23H20O8/c1-3-16(24)28-22-14-9-5-7-12(18(14)20(26)30-22)11-13-8-6-10-15-19(13)21(27)31-23(15)29-17(25)4-2/h5-10,22-23H,3-4,11H2,1-2H3
InChIKeyLNAXMVXYCNETPC-UHFFFAOYSA-N
XLogP3.52
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [3-oxo-4-[(3-oxo-1-propanoyloxy-1H-2-benzofuran-4-yl)methyl]-1H-2-benzofuran-1-yl] propanoate?
The IUPAC name of [3-oxo-4-[(3-oxo-1-propanoyloxy-1H-2-benzofuran-4-yl)methyl]-1H-2-benzofuran-1-yl] propanoate (CID 23314250) is [3-oxo-4-[(3-oxo-1-propanoyloxy-1H-2-benzofuran-4-yl)methyl]-1H-2-benzofuran-1-yl] propanoate.
What is the SMILES notation for [3-oxo-4-[(3-oxo-1-propanoyloxy-1H-2-benzofuran-4-yl)methyl]-1H-2-benzofuran-1-yl] propanoate?
The canonical SMILES for [3-oxo-4-[(3-oxo-1-propanoyloxy-1H-2-benzofuran-4-yl)methyl]-1H-2-benzofuran-1-yl] propanoate is CCC(=O)OC1OC(=O)c2c(Cc3cccc4c3C(=O)OC4OC(=O)CC)cccc21.
What is the InChIKey of [3-oxo-4-[(3-oxo-1-propanoyloxy-1H-2-benzofuran-4-yl)methyl]-1H-2-benzofuran-1-yl] propanoate?
The InChIKey is LNAXMVXYCNETPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20O8/c1-3-16(24)28-22-14-9-5-7-12(18(14)20(26)30-22)11-13-8-6-10-15-19(13)21(27)31-23(15)29-17(25)4-2/h5-10,22-23H,3-4,11H2,1-2H3.
What are the key properties of [3-oxo-4-[(3-oxo-1-propanoyloxy-1H-2-benzofuran-4-yl)methyl]-1H-2-benzofuran-1-yl] propanoate?
[3-oxo-4-[(3-oxo-1-propanoyloxy-1H-2-benzofuran-4-yl)methyl]-1H-2-benzofuran-1-yl] propanoate has a molecular weight of 424.41 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-oxo-4-[(3-oxo-1-propanoyloxy-1H-2-benzofuran-4-yl)methyl]-1H-2-benzofuran-1-yl] propanoate is sourced from PubChem (CID 23314250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).