(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-ethoxyprop-2-en-1-one

C13H14O4 — CID 55227045

IUPAC(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-ethoxyprop-2-en-1-one
SMILESCCO/C=C/C(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H14O4/c1-2-15-6-5-11(14)10-3-4-12-13(9-10)17-8-7-16-12/h3-6,9H,2,7-8H2,1H3/b6-5+
InChIKeyXWTCVXWFWXGTCL-AATRIKPKSA-N
MW234.25 g/mol
LogP2.19
Rot. Bonds4

About (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-ethoxyprop-2-en-1-one

(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-ethoxyprop-2-en-1-one (PubChem CID 55227045) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-ethoxyprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-ethoxyprop-2-en-1-one
PubChem CID55227045
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-ethoxyprop-2-en-1-one
SMILESCCO/C=C/C(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H14O4/c1-2-15-6-5-11(14)10-3-4-12-13(9-10)17-8-7-16-12/h3-6,9H,2,7-8H2,1H3/b6-5+
InChIKeyXWTCVXWFWXGTCL-AATRIKPKSA-N
XLogP2.19
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(3,4-diethoxyphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
CID 75920052
(Z)-1-(1,3-benzodioxol-5-yl)-3-[(2-methylpropan-2-yl)oxy]prop-2-en-1-one
CID 11149313
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 7706455
N-ethyl-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 134057917
ethyl 2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-9-carboxylate
CID 138479505
diethyl 2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11,24-dicarboxylate
CID 3590202
1-(3-bromophenyl)-3-ethoxyprop-2-en-1-one
CID 76951500
1-(3,4-dipropoxyphenyl)-3-ethoxyprop-2-en-1-one
CID 76951288
(E)-3-anthracen-9-yl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
CID 6062819
2-[4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide
CID 4875194
ethyl (2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-3-oxopropanoate
CID 97035578
ethyl 4-[3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]benzoate
CID 90707946

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-ethoxyprop-2-en-1-one?
The IUPAC name of (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-ethoxyprop-2-en-1-one (CID 55227045) is (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-ethoxyprop-2-en-1-one.
What is the SMILES notation for (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-ethoxyprop-2-en-1-one?
The canonical SMILES for (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-ethoxyprop-2-en-1-one is CCO/C=C/C(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-ethoxyprop-2-en-1-one?
The InChIKey is XWTCVXWFWXGTCL-AATRIKPKSA-N. The full InChI is InChI=1S/C13H14O4/c1-2-15-6-5-11(14)10-3-4-12-13(9-10)17-8-7-16-12/h3-6,9H,2,7-8H2,1H3/b6-5+.
What are the key properties of (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-ethoxyprop-2-en-1-one?
(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-ethoxyprop-2-en-1-one has a molecular weight of 234.25 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-ethoxyprop-2-en-1-one is sourced from PubChem (CID 55227045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).