ethyl 2-acetyloxy-6-[2-(1,3-benzodioxol-5-yl)ethenyl]benzoate

C20H18O6 — CID 75210614

IUPACethyl 2-acetyloxy-6-[2-(1,3-benzodioxol-5-yl)ethenyl]benzoate
SMILESCCOC(=O)c1c(C=Cc2ccc3c(c2)OCO3)cccc1OC(C)=O
InChIInChI=1S/C20H18O6/c1-3-23-20(22)19-15(5-4-6-17(19)26-13(2)21)9-7-14-8-10-16-18(11-14)25-12-24-16/h4-11H,3,12H2,1-2H3
InChIKeyOCNKZAPTPXVZOF-UHFFFAOYSA-N
MW354.36 g/mol
LogP3.69
Rot. Bonds5

About ethyl 2-acetyloxy-6-[2-(1,3-benzodioxol-5-yl)ethenyl]benzoate

ethyl 2-acetyloxy-6-[2-(1,3-benzodioxol-5-yl)ethenyl]benzoate (PubChem CID 75210614) has the molecular formula C20H18O6 and a molecular weight of 354.36 g/mol. Its IUPAC name is ethyl 2-acetyloxy-6-[2-(1,3-benzodioxol-5-yl)ethenyl]benzoate.

Molecular Properties

Compound Nameethyl 2-acetyloxy-6-[2-(1,3-benzodioxol-5-yl)ethenyl]benzoate
PubChem CID75210614
Molecular FormulaC20H18O6
Molecular Weight354.36 g/mol
Exact Mass354.11
IUPAC Nameethyl 2-acetyloxy-6-[2-(1,3-benzodioxol-5-yl)ethenyl]benzoate
SMILESCCOC(=O)c1c(C=Cc2ccc3c(c2)OCO3)cccc1OC(C)=O
InChIInChI=1S/C20H18O6/c1-3-23-20(22)19-15(5-4-6-17(19)26-13(2)21)9-7-14-8-10-16-18(11-14)25-12-24-16/h4-11H,3,12H2,1-2H3
InChIKeyOCNKZAPTPXVZOF-UHFFFAOYSA-N
XLogP3.69
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetyloxy-6-[2-(1,3-benzodioxol-5-yl)ethenyl]benzoate?
The IUPAC name of ethyl 2-acetyloxy-6-[2-(1,3-benzodioxol-5-yl)ethenyl]benzoate (CID 75210614) is ethyl 2-acetyloxy-6-[2-(1,3-benzodioxol-5-yl)ethenyl]benzoate.
What is the SMILES notation for ethyl 2-acetyloxy-6-[2-(1,3-benzodioxol-5-yl)ethenyl]benzoate?
The canonical SMILES for ethyl 2-acetyloxy-6-[2-(1,3-benzodioxol-5-yl)ethenyl]benzoate is CCOC(=O)c1c(C=Cc2ccc3c(c2)OCO3)cccc1OC(C)=O.
What is the InChIKey of ethyl 2-acetyloxy-6-[2-(1,3-benzodioxol-5-yl)ethenyl]benzoate?
The InChIKey is OCNKZAPTPXVZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O6/c1-3-23-20(22)19-15(5-4-6-17(19)26-13(2)21)9-7-14-8-10-16-18(11-14)25-12-24-16/h4-11H,3,12H2,1-2H3.
What are the key properties of ethyl 2-acetyloxy-6-[2-(1,3-benzodioxol-5-yl)ethenyl]benzoate?
ethyl 2-acetyloxy-6-[2-(1,3-benzodioxol-5-yl)ethenyl]benzoate has a molecular weight of 354.36 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyloxy-6-[2-(1,3-benzodioxol-5-yl)ethenyl]benzoate is sourced from PubChem (CID 75210614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).