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

C20H20O4 — CID 153320345

IUPAC(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-ethoxyphenyl)but-3-en-2-one
SMILESCCOc1ccccc1/C=C/C(=O)Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C20H20O4/c1-2-22-18-6-4-3-5-16(18)8-9-17(21)13-15-7-10-19-20(14-15)24-12-11-23-19/h3-10,14H,2,11-13H2,1H3/b9-8+
InChIKeyVNTWPMRIWKSFIK-CMDGGOBGSA-N
MW324.38 g/mol
LogP3.68
Rot. Bonds6

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

(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-ethoxyphenyl)but-3-en-2-one (PubChem CID 153320345) has the molecular formula C20H20O4 and a molecular weight of 324.38 g/mol. Its IUPAC name is (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-ethoxyphenyl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-ethoxyphenyl)but-3-en-2-one
PubChem CID153320345
Molecular FormulaC20H20O4
Molecular Weight324.38 g/mol
Exact Mass324.14
IUPAC Name(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-ethoxyphenyl)but-3-en-2-one
SMILESCCOc1ccccc1/C=C/C(=O)Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C20H20O4/c1-2-22-18-6-4-3-5-16(18)8-9-17(21)13-15-7-10-19-20(14-15)24-12-11-23-19/h3-10,14H,2,11-13H2,1H3/b9-8+
InChIKeyVNTWPMRIWKSFIK-CMDGGOBGSA-N
XLogP3.68
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-ethoxyphenyl)but-3-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 7850824
2-(1,3-benzodioxol-5-yl)-N-(2-ethoxyphenyl)acetamide
CID 87044794
3-(2-ethoxyphenyl)-N,N-dimethylprop-2-enamide
CID 76872157
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-ethoxyphenoxy)acetamide
CID 2578550
(E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(dimethylamino)-2-ethoxyphenyl]prop-2-enamide
CID 146315946
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 16596126
[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-2-oxoethyl] 2-(2-formylphenoxy)acetate
CID 9197667
(E)-1-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)but-3-en-2-one
CID 59296766
2,3-dihydro-1,4-benzodioxin-6-yl 2-ethoxybenzoate
CID 86912466
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-N-phenylacetamide
CID 18190703
3-(2-ethoxyphenyl)-N-ethylprop-2-enamide
CID 76872072
N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 46649834

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-ethoxyphenyl)but-3-en-2-one?
The IUPAC name of (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-ethoxyphenyl)but-3-en-2-one (CID 153320345) is (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-ethoxyphenyl)but-3-en-2-one.
What is the SMILES notation for (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-ethoxyphenyl)but-3-en-2-one?
The canonical SMILES for (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-ethoxyphenyl)but-3-en-2-one is CCOc1ccccc1/C=C/C(=O)Cc1ccc2c(c1)OCCO2.
What is the InChIKey of (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-ethoxyphenyl)but-3-en-2-one?
The InChIKey is VNTWPMRIWKSFIK-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H20O4/c1-2-22-18-6-4-3-5-16(18)8-9-17(21)13-15-7-10-19-20(14-15)24-12-11-23-19/h3-10,14H,2,11-13H2,1H3/b9-8+.
What are the key properties of (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-ethoxyphenyl)but-3-en-2-one?
(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-ethoxyphenyl)but-3-en-2-one has a molecular weight of 324.38 g/mol, XLogP of 3.68, 6 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)-4-(2-ethoxyphenyl)but-3-en-2-one is sourced from PubChem (CID 153320345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).