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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Related Compounds

ethyl 3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-5-methylsulfanylfuran-2-carboxylate
CID 23255522
ethyl 2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 1022762
O-ethyl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enethioate
CID 6450715
ethyl 2-(1,3-benzodioxol-5-yloxy)-6-[[6-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1,3-benzodioxol-5-yl]oxy]benzoate
CID 21180535
ethyl 2-fluoro-6-[[6-[(Z)-prop-1-enyl]-1,3-benzodioxol-5-yl]oxy]benzoate
CID 70190763
ethyl 4-[3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]benzoate
CID 90707946
(2,6-dimethylphenyl) (E)-5-(1,3-benzodioxol-5-yl)-2-iodopent-4-enoate
CID 177406127
diethyl 4-(1,3-benzodioxol-5-yl)-2,6-dimethylpyridine-3,5-dicarboxylate
CID 10761728
ethyl 4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperazine-1-carboxylate
CID 881665
naphthalen-1-yl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 19167121
ethyl N-[4-(1,3-benzodioxol-5-yl)but-3-en-2-ylideneamino]carbamate
CID 3600323
ethyl (Z)-3-(1,3-benzodioxol-5-yl)-2-benzoylprop-2-enoate
CID 6172846

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).