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6-Ethyl-2-(3-methoxyphenyl)quinoline-4-carboxylic acid

PubChem CID
1531680
Structure
6-Ethyl-2-(3-methoxyphenyl)quinoline-4-carboxylic acid_small.png
6-Ethyl-2-(3-methoxyphenyl)quinoline-4-carboxylic acid_3D_Structure.png
Molecular Formula
Synonyms
  • 6-ethyl-2-(3-methoxyphenyl)quinoline-4-carboxylic acid
  • 667435-76-9
  • 6-Ethyl-2-(3-methoxyphenyl)-4-quinolinecarboxylic acid
  • MFCD03422024
  • DTXSID501211873
Molecular Weight
307.3 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2005-07-11
  • Modify:
    2025-01-25

1 Structures

1.1 2D Structure

Chemical Structure Depiction
6-Ethyl-2-(3-methoxyphenyl)quinoline-4-carboxylic acid.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

6-ethyl-2-(3-methoxyphenyl)quinoline-4-carboxylic acid
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C19H17NO3/c1-3-12-7-8-17-15(9-12)16(19(21)22)11-18(20-17)13-5-4-6-14(10-13)23-2/h4-11H,3H2,1-2H3,(H,21,22)
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

YWFZEXWHQUJOBM-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

CCC1=CC2=C(C=C1)N=C(C=C2C(=O)O)C3=CC(=CC=C3)OC
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C19H17NO3
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 CAS

2.3.2 DSSTox Substance 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
307.3 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
4.1
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
4
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
307.12084340 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
307.12084340 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
59.4 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
23
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
413
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
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
0
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 2011.04.04)

5 Chemical Vendors

6 Information Sources

  1. CAS Common Chemistry
    LICENSE
    The data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.
    https://creativecommons.org/licenses/by-nc/4.0/
    6-Ethyl-2-(3-methoxyphenyl)-4-quinolinecarboxylic acid
    https://commonchemistry.cas.org/detail?cas_rn=667435-76-9
  2. EPA DSSTox
    6-Ethyl-2-(3-methoxyphenyl)-4-quinolinecarboxylic acid
    https://comptox.epa.gov/dashboard/DTXSID501211873
  3. PubChem
CONTENTS