(E)-1-(1,3-benzodioxol-5-yl)-3-quinolin-2-ylprop-2-en-1-one

C19H13NO3 — CID 164615517

IUPAC(E)-1-(1,3-benzodioxol-5-yl)-3-quinolin-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1ccc2ccccc2n1)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H13NO3/c21-17(14-6-10-18-19(11-14)23-12-22-18)9-8-15-7-5-13-3-1-2-4-16(13)20-15/h1-11H,12H2/b9-8+
InChIKeyKKEYDTIEFQYBRO-CMDGGOBGSA-N
MW303.32 g/mol
LogP3.86
Rot. Bonds3

About (E)-1-(1,3-benzodioxol-5-yl)-3-quinolin-2-ylprop-2-en-1-one

(E)-1-(1,3-benzodioxol-5-yl)-3-quinolin-2-ylprop-2-en-1-one (PubChem CID 164615517) has the molecular formula C19H13NO3 and a molecular weight of 303.32 g/mol. Its IUPAC name is (E)-1-(1,3-benzodioxol-5-yl)-3-quinolin-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1,3-benzodioxol-5-yl)-3-quinolin-2-ylprop-2-en-1-one
PubChem CID164615517
Molecular FormulaC19H13NO3
Molecular Weight303.32 g/mol
Exact Mass303.09
IUPAC Name(E)-1-(1,3-benzodioxol-5-yl)-3-quinolin-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1ccc2ccccc2n1)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H13NO3/c21-17(14-6-10-18-19(11-14)23-12-22-18)9-8-15-7-5-13-3-1-2-4-16(13)20-15/h1-11H,12H2/b9-8+
InChIKeyKKEYDTIEFQYBRO-CMDGGOBGSA-N
XLogP3.86
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-1-(1,3-benzodioxol-5-yl)-3-quinolin-2-ylprop-2-en-1-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

Graveolinine
CID 11044132
Dubamine
CID 360322
3,4-dimethoxy-N-[(2-methylquinolin-4-yl)methyl]benzamide
CID 1504527
2-[2-(1,3-Benzodioxol-5-Yl)Ethyl]Quinoline
CID 10084876
2-(3,4-Dimethoxyphenyl)quinoline-4-carboxylic acid
CID 673703
3,4-dimethoxy-N-(2-methylquinolin-5-yl)benzamide
CID 2996969
N-[(2-methyl-4-quinolinyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 1504333
Quinoline, Methiodide
CID 6518096
2-(1,3-Benzodioxol-5-yl)quinoline-4-carboxylic acid
CID 673730
3-[(3,4-dimethoxyphenyl)methylidene]-1H,2H,3H-cyclopenta[b]quinoline-9-carboxylic acid
CID 6533452
Quinolin-2-yl-(3,4,5-trimethoxyphenyl)methanone
CID 21815820
(6-Methoxyquinolin-2-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 45139822

Frequently Asked Questions

What is the IUPAC name of (E)-1-(1,3-benzodioxol-5-yl)-3-quinolin-2-ylprop-2-en-1-one?
The IUPAC name of (E)-1-(1,3-benzodioxol-5-yl)-3-quinolin-2-ylprop-2-en-1-one (CID 164615517) is (E)-1-(1,3-benzodioxol-5-yl)-3-quinolin-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(1,3-benzodioxol-5-yl)-3-quinolin-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-(1,3-benzodioxol-5-yl)-3-quinolin-2-ylprop-2-en-1-one is O=C(/C=C/c1ccc2ccccc2n1)c1ccc2c(c1)OCO2.
What is the InChIKey of (E)-1-(1,3-benzodioxol-5-yl)-3-quinolin-2-ylprop-2-en-1-one?
The InChIKey is KKEYDTIEFQYBRO-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H13NO3/c21-17(14-6-10-18-19(11-14)23-12-22-18)9-8-15-7-5-13-3-1-2-4-16(13)20-15/h1-11H,12H2/b9-8+.
What are the key properties of (E)-1-(1,3-benzodioxol-5-yl)-3-quinolin-2-ylprop-2-en-1-one?
(E)-1-(1,3-benzodioxol-5-yl)-3-quinolin-2-ylprop-2-en-1-one has a molecular weight of 303.32 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1,3-benzodioxol-5-yl)-3-quinolin-2-ylprop-2-en-1-one is sourced from PubChem (CID 164615517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).