[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-yl]methyl 2-benzo[e][1]benzofuran-2-ylacetate

C26H19NO6 — CID 166357182

IUPAC[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-yl]methyl 2-benzo[e][1]benzofuran-2-ylacetate
SMILESO=C(Cc1cc2c(ccc3ccccc32)o1)OCc1cc(-c2ccc3c(c2)OCCO3)on1
InChIInChI=1S/C26H19NO6/c28-26(14-19-13-21-20-4-2-1-3-16(20)5-7-22(21)32-19)31-15-18-12-24(33-27-18)17-6-8-23-25(11-17)30-10-9-29-23/h1-8,11-13H,9-10,14-15H2
InChIKeyHWOMZEACCCMXJF-UHFFFAOYSA-N
MW441.44 g/mol
LogP5.30
Rot. Bonds5

About [5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-yl]methyl 2-benzo[e][1]benzofuran-2-ylacetate

[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-yl]methyl 2-benzo[e][1]benzofuran-2-ylacetate (PubChem CID 166357182) has the molecular formula C26H19NO6 and a molecular weight of 441.44 g/mol. Its IUPAC name is [5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-yl]methyl 2-benzo[e][1]benzofuran-2-ylacetate.

Molecular Properties

Compound Name[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-yl]methyl 2-benzo[e][1]benzofuran-2-ylacetate
PubChem CID166357182
Molecular FormulaC26H19NO6
Molecular Weight441.44 g/mol
Exact Mass441.12
IUPAC Name[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-yl]methyl 2-benzo[e][1]benzofuran-2-ylacetate
SMILESO=C(Cc1cc2c(ccc3ccccc32)o1)OCc1cc(-c2ccc3c(c2)OCCO3)on1
InChIInChI=1S/C26H19NO6/c28-26(14-19-13-21-20-4-2-1-3-16(20)5-7-22(21)32-19)31-15-18-12-24(33-27-18)17-6-8-23-25(11-17)30-10-9-29-23/h1-8,11-13H,9-10,14-15H2
InChIKeyHWOMZEACCCMXJF-UHFFFAOYSA-N
XLogP5.30
TPSA83.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.44
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-yl]methyl 2-benzo[e][1]benzofuran-2-ylacetate?
The IUPAC name of [5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-yl]methyl 2-benzo[e][1]benzofuran-2-ylacetate (CID 166357182) is [5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-yl]methyl 2-benzo[e][1]benzofuran-2-ylacetate.
What is the SMILES notation for [5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-yl]methyl 2-benzo[e][1]benzofuran-2-ylacetate?
The canonical SMILES for [5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-yl]methyl 2-benzo[e][1]benzofuran-2-ylacetate is O=C(Cc1cc2c(ccc3ccccc32)o1)OCc1cc(-c2ccc3c(c2)OCCO3)on1.
What is the InChIKey of [5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-yl]methyl 2-benzo[e][1]benzofuran-2-ylacetate?
The InChIKey is HWOMZEACCCMXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19NO6/c28-26(14-19-13-21-20-4-2-1-3-16(20)5-7-22(21)32-19)31-15-18-12-24(33-27-18)17-6-8-23-25(11-17)30-10-9-29-23/h1-8,11-13H,9-10,14-15H2.
What are the key properties of [5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-yl]methyl 2-benzo[e][1]benzofuran-2-ylacetate?
[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-yl]methyl 2-benzo[e][1]benzofuran-2-ylacetate has a molecular weight of 441.44 g/mol, XLogP of 5.30, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-yl]methyl 2-benzo[e][1]benzofuran-2-ylacetate is sourced from PubChem (CID 166357182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).