(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
SMILESC1OC2=C(O1)C=C(C=C2)C(=O)/C=C/C3=NC4=CC=CC=C4C=C3
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
MW303.30 g/mol
LogP3.80
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 303.30 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 Weight303.30 g/mol
Exact Mass303.09
IUPAC Name(E)-1-(1,3-benzodioxol-5-yl)-3-quinolin-2-ylprop-2-en-1-one
SMILESC1OC2=C(O1)C=C(C=C2)C(=O)/C=C/C3=NC4=CC=CC=C4C=C3
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
XLogP3.80
TPSA48.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity464

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.30
LogP ≤ 53.80
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

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 C1OC2=C(O1)C=C(C=C2)C(=O)/C=C/C3=NC4=CC=CC=C4C=C3.
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 303.30 g/mol, XLogP of 3.80, 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).