1,3-benzodioxol-5-yl 2-benzo[e][1]benzofuran-1-ylacetate

C21H14O5 — CID 7741516

IUPAC1,3-benzodioxol-5-yl 2-benzo[e][1]benzofuran-1-ylacetate
SMILESO=C(Cc1coc2ccc3ccccc3c12)Oc1ccc2c(c1)OCO2
InChIInChI=1S/C21H14O5/c22-20(26-15-6-8-17-19(10-15)25-12-24-17)9-14-11-23-18-7-5-13-3-1-2-4-16(13)21(14)18/h1-8,10-11H,9,12H2
InChIKeyYKCRZENUVBXMNZ-UHFFFAOYSA-N
MW346.34 g/mol
LogP4.46
Rot. Bonds3

About 1,3-benzodioxol-5-yl 2-benzo[e][1]benzofuran-1-ylacetate

1,3-benzodioxol-5-yl 2-benzo[e][1]benzofuran-1-ylacetate (PubChem CID 7741516) has the molecular formula C21H14O5 and a molecular weight of 346.34 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl 2-benzo[e][1]benzofuran-1-ylacetate.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl 2-benzo[e][1]benzofuran-1-ylacetate
PubChem CID7741516
Molecular FormulaC21H14O5
Molecular Weight346.34 g/mol
Exact Mass346.08
IUPAC Name1,3-benzodioxol-5-yl 2-benzo[e][1]benzofuran-1-ylacetate
SMILESO=C(Cc1coc2ccc3ccccc3c12)Oc1ccc2c(c1)OCO2
InChIInChI=1S/C21H14O5/c22-20(26-15-6-8-17-19(10-15)25-12-24-17)9-14-11-23-18-7-5-13-3-1-2-4-16(13)21(14)18/h1-8,10-11H,9,12H2
InChIKeyYKCRZENUVBXMNZ-UHFFFAOYSA-N
XLogP4.46
TPSA57.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-benzo[e][1]benzofuran-1-ylacetamide
CID 4728241
1,3-benzodioxol-5-yl 2-(6-ethyl-1-benzofuran-3-yl)acetate
CID 8766155
2-benzo[e][1]benzofuran-1-yl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 1281578
1,3-benzodioxol-5-yl 2-aminoacetate
CID 82112116
2-benzo[e][1]benzofuran-1-yl-N-methoxy-N-methylacetamide
CID 18109883
benzo[e][1]benzofuran-1-ylmethanol
CID 13405240
[2-(4-methoxyanilino)-2-oxoethyl] 2-benzo[e][1]benzofuran-1-ylacetate
CID 8525646
2-benzo[e][1]benzofuran-1-yl-N-[(4-methoxyphenyl)methyl]-N-methylacetamide
CID 31240268
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 2-benzo[e][1]benzofuran-1-ylacetate
CID 8525572
[2-(benzylamino)-2-oxoethyl] 2-benzo[e][1]benzofuran-1-ylacetate
CID 8525654
2-benzo[e][1]benzofuran-1-yl-N,N-dipropylacetamide
CID 829751
[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate
CID 8737731

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl 2-benzo[e][1]benzofuran-1-ylacetate?
The IUPAC name of 1,3-benzodioxol-5-yl 2-benzo[e][1]benzofuran-1-ylacetate (CID 7741516) is 1,3-benzodioxol-5-yl 2-benzo[e][1]benzofuran-1-ylacetate.
What is the SMILES notation for 1,3-benzodioxol-5-yl 2-benzo[e][1]benzofuran-1-ylacetate?
The canonical SMILES for 1,3-benzodioxol-5-yl 2-benzo[e][1]benzofuran-1-ylacetate is O=C(Cc1coc2ccc3ccccc3c12)Oc1ccc2c(c1)OCO2.
What is the InChIKey of 1,3-benzodioxol-5-yl 2-benzo[e][1]benzofuran-1-ylacetate?
The InChIKey is YKCRZENUVBXMNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14O5/c22-20(26-15-6-8-17-19(10-15)25-12-24-17)9-14-11-23-18-7-5-13-3-1-2-4-16(13)21(14)18/h1-8,10-11H,9,12H2.
What are the key properties of 1,3-benzodioxol-5-yl 2-benzo[e][1]benzofuran-1-ylacetate?
1,3-benzodioxol-5-yl 2-benzo[e][1]benzofuran-1-ylacetate has a molecular weight of 346.34 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl 2-benzo[e][1]benzofuran-1-ylacetate is sourced from PubChem (CID 7741516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).