(E)-1-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-3-methoxyphenyl)prop-2-en-1-one
PubChem CID
21680445
Structure
Molecular Formula
Synonyms
CHEMBL445276
Molecular Weight
298.29 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2007-12-05
- Modify:2025-01-25
Chemical Structure Depiction
(E)-1-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-3-methoxyphenyl)prop-2-en-1-one
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)
InChI=1S/C17H14O5/c1-20-15-4-2-3-11(17(15)19)5-7-13(18)12-6-8-14-16(9-12)22-10-21-14/h2-9,19H,10H2,1H3/b7-5+
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
KIPQBWWLVXTIBZ-FNORWQNLSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
COC1=CC=CC(=C1O)/C=C/C(=O)C2=CC3=C(C=C2)OCO3
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C17H14O5
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
298.29 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
3.1
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
298.08412354 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
298.08412354 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
65 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
22
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
421
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2010.01.29)
- 13C nuclear magnetic resonance spectrum
- Chemical shift
- Chemical structure
- Clearing parameter
- Crystal structure
- Crystal-to-crystal transition
- Fusion temperature
- Gross formula
- Liquid crystalline phase
- Melting temperature
- Melting transition
- Molecular structure
- Nuclear magnetic resonance
- Phase transition
- Solid-to-solid transition
- Spin-spin coupling constant
- Transition enthalpy
- Transition pressure
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- ChEMBLLICENSEAccess to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).http://www.ebi.ac.uk/Information/termsofuse.html
- SpectraBase2-Hydroxy-3-methoxy-3',4'-methylenedioxy-chalconehttps://spectrabase.com/spectrum/Cm6wkVobD2n(E)-1-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-3-methoxy-phenyl)prop-2-en-1-onehttps://spectrabase.com/spectrum/GX9AnIfP56J
- SpringerMaterials
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
CONTENTS