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5-Bromo-3-[3-(4-ethylphenyl)acryloyl]-2-hydroxy-2,4,6-cycloheptatrien-1-one

PubChem CID
7314658
Structure
5-Bromo-3-[3-(4-ethylphenyl)acryloyl]-2-hydroxy-2,4,6-cycloheptatrien-1-one_small.png
5-Bromo-3-[3-(4-ethylphenyl)acryloyl]-2-hydroxy-2,4,6-cycloheptatrien-1-one_3D_Structure.png
Molecular Formula
Synonyms
  • MLS000537599
  • 5-bromo-3-[3-(4-ethylphenyl)acryloyl]-2-hydroxy-2,4,6-cycloheptatrien-1-one
  • SMR000161461
  • 5-bromo-3-[(E)-3-(4-ethylphenyl)prop-2-enoyl]-2-hydroxycyclohepta-2,4,6-trien-1-one
  • CHEMBL1585777
Molecular Weight
359.2 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2006-07-29
  • Modify:
    2024-12-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
5-Bromo-3-[3-(4-ethylphenyl)acryloyl]-2-hydroxy-2,4,6-cycloheptatrien-1-one.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-bromo-3-[(E)-3-(4-ethylphenyl)prop-2-enoyl]-2-hydroxycyclohepta-2,4,6-trien-1-one
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C18H15BrO3/c1-2-12-3-5-13(6-4-12)7-9-16(20)15-11-14(19)8-10-17(21)18(15)22/h3-11H,2H2,1H3,(H,21,22)/b9-7+
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

POFGZJDRQAJRPB-VQHVLOKHSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.4 SMILES

CCC1=CC=C(C=C1)/C=C/C(=O)C2=C(C(=O)C=CC(=C2)Br)O
Computed by OEChem 2.3.0 (PubChem release 2024.11.20)

2.2 Molecular Formula

C18H15BrO3
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Other Identifiers

2.3.1 ChEMBL ID

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
359.2 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
4.7
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
358.02046 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
358.02046 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
54.4Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
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
573
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
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 2021.10.14)

5 Chemical Vendors

6 Biological Test Results

6.1 BioAssay Results

7 Classification

7.1 MolGenie Organic Chemistry Ontology

8 Information Sources

  1. ChEMBL
    LICENSE
    Access 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
  2. PubChem
  3. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS