[2-[3-(1,3-benzodioxol-5-yloxy)-3-oxoprop-1-enyl]-1,3-benzodioxol-5-yl] butanoate

C21H18O8 — CID 90957989

IUPAC[2-[3-(1,3-benzodioxol-5-yloxy)-3-oxoprop-1-enyl]-1,3-benzodioxol-5-yl] butanoate
SMILESCCCC(=O)Oc1ccc2c(c1)OC(C=CC(=O)Oc1ccc3c(c1)OCO3)O2
InChIInChI=1S/C21H18O8/c1-2-3-19(22)26-14-5-7-16-18(11-14)29-21(28-16)9-8-20(23)27-13-4-6-15-17(10-13)25-12-24-15/h4-11,21H,2-3,12H2,1H3
InChIKeyIPVGPSKPLAKVML-UHFFFAOYSA-N
MW398.37 g/mol
LogP3.38
Rot. Bonds6

About [2-[3-(1,3-benzodioxol-5-yloxy)-3-oxoprop-1-enyl]-1,3-benzodioxol-5-yl] butanoate

[2-[3-(1,3-benzodioxol-5-yloxy)-3-oxoprop-1-enyl]-1,3-benzodioxol-5-yl] butanoate (PubChem CID 90957989) has the molecular formula C21H18O8 and a molecular weight of 398.37 g/mol. Its IUPAC name is [2-[3-(1,3-benzodioxol-5-yloxy)-3-oxoprop-1-enyl]-1,3-benzodioxol-5-yl] butanoate.

Molecular Properties

Compound Name[2-[3-(1,3-benzodioxol-5-yloxy)-3-oxoprop-1-enyl]-1,3-benzodioxol-5-yl] butanoate
PubChem CID90957989
Molecular FormulaC21H18O8
Molecular Weight398.37 g/mol
Exact Mass398.10
IUPAC Name[2-[3-(1,3-benzodioxol-5-yloxy)-3-oxoprop-1-enyl]-1,3-benzodioxol-5-yl] butanoate
SMILESCCCC(=O)Oc1ccc2c(c1)OC(C=CC(=O)Oc1ccc3c(c1)OCO3)O2
InChIInChI=1S/C21H18O8/c1-2-3-19(22)26-14-5-7-16-18(11-14)29-21(28-16)9-8-20(23)27-13-4-6-15-17(10-13)25-12-24-15/h4-11,21H,2-3,12H2,1H3
InChIKeyIPVGPSKPLAKVML-UHFFFAOYSA-N
XLogP3.38
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1,3-benzodioxol-5-yl 3-(1,3-benzodioxol-5-yloxy)propanoate
CID 155681715
1,3-benzodioxol-5-yl 2-aminoacetate
CID 82112116
1,3-benzodioxol-5-yl 6-(1,3-benzodioxol-5-yloxy)hexanoate
CID 155681721
1,3-benzodioxol-5-yl 3-(2,2-dimethylpropanoylamino)propanoate
CID 24630531
1,3-benzodioxol-5-yl 2,4-dimethylbenzoate
CID 8766435
1,3-benzodioxol-5-yl 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135809794
1,3-benzodioxol-5-yl (E)-3-[3-hydroxy-4-(hydroxymethyl)phenyl]prop-2-enoate
CID 70332553
1,3-benzodioxol-5-yl 2-(4-tert-butylphenoxy)acetate
CID 8766462
1,3-benzodioxol-5-yl 2-(3,4-dimethylphenoxy)acetate
CID 7741611
methyl 4-[(E)-3-(1,3-benzodioxol-5-yloxy)-3-oxoprop-1-enyl]benzoate
CID 8001269
1,3-benzodioxol-5-yl 2-(6-ethyl-1-benzofuran-3-yl)acetate
CID 8766155
(E)-2-(1,3-benzodioxol-5-yloxy)but-2-enal
CID 163697144

Frequently Asked Questions

What is the IUPAC name of [2-[3-(1,3-benzodioxol-5-yloxy)-3-oxoprop-1-enyl]-1,3-benzodioxol-5-yl] butanoate?
The IUPAC name of [2-[3-(1,3-benzodioxol-5-yloxy)-3-oxoprop-1-enyl]-1,3-benzodioxol-5-yl] butanoate (CID 90957989) is [2-[3-(1,3-benzodioxol-5-yloxy)-3-oxoprop-1-enyl]-1,3-benzodioxol-5-yl] butanoate.
What is the SMILES notation for [2-[3-(1,3-benzodioxol-5-yloxy)-3-oxoprop-1-enyl]-1,3-benzodioxol-5-yl] butanoate?
The canonical SMILES for [2-[3-(1,3-benzodioxol-5-yloxy)-3-oxoprop-1-enyl]-1,3-benzodioxol-5-yl] butanoate is CCCC(=O)Oc1ccc2c(c1)OC(C=CC(=O)Oc1ccc3c(c1)OCO3)O2.
What is the InChIKey of [2-[3-(1,3-benzodioxol-5-yloxy)-3-oxoprop-1-enyl]-1,3-benzodioxol-5-yl] butanoate?
The InChIKey is IPVGPSKPLAKVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O8/c1-2-3-19(22)26-14-5-7-16-18(11-14)29-21(28-16)9-8-20(23)27-13-4-6-15-17(10-13)25-12-24-15/h4-11,21H,2-3,12H2,1H3.
What are the key properties of [2-[3-(1,3-benzodioxol-5-yloxy)-3-oxoprop-1-enyl]-1,3-benzodioxol-5-yl] butanoate?
[2-[3-(1,3-benzodioxol-5-yloxy)-3-oxoprop-1-enyl]-1,3-benzodioxol-5-yl] butanoate has a molecular weight of 398.37 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(1,3-benzodioxol-5-yloxy)-3-oxoprop-1-enyl]-1,3-benzodioxol-5-yl] butanoate is sourced from PubChem (CID 90957989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).