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Showing NP-Card for 2-(4-formylphenoxy)ethanimidic acid (NP0326524)

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Record Information
Version2.0
Created at2022-09-12 08:09:33 UTC
Updated at2022-09-12 08:09:33 UTC
NP-MRD IDNP0326524
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-(4-formylphenoxy)ethanimidic acid
Description2-(4-Formylphenoxy)acetamide belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. 2-(4-formylphenoxy)ethanimidic acid is found in Siraitia grosvenorii. 2-(4-formylphenoxy)ethanimidic acid was first documented in 2013 (PMID: 23748557). Based on a literature review very few articles have been published on 2-(4-formylphenoxy)acetamide (PMID: 35378157).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0326524 (2-(4-formylphenoxy)ethanimidic acid)


  Mrv1652309122210092D          

 13 13  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
  6 13  1  0  0  0  0
M  END
Download

3D MOL for NP0326524 (2-(4-formylphenoxy)ethanimidic acid)

     RDKit          3D

 22 22  0  0  0  0  0  0  0  0999 V2000
   -3.3573   -1.8505   -0.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0368   -1.0366   -0.7391 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5901    0.1427   -0.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5099    1.1833   -0.4413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1899    0.4536   -0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3321   -0.6445   -0.2180 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0283   -0.4111    0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5126    0.8447    0.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8569    0.9988    0.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7199   -0.0695    0.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1503    0.0677    0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9324   -0.9117    0.7894 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2438   -1.3398    0.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9040   -1.4550    0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4872    1.9218    0.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1114    0.8992    0.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8376    1.1783   -0.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1829    1.6924    0.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2801    1.9669    0.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5684    1.0346    1.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9070   -2.2004    0.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5313   -2.4650   -0.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0
  3  2  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 10 13  1  0
 13 14  2  0
 14  7  1  0
  4 15  1  0
  2  1  1  0
  5 16  1  0
  5 17  1  0
  8 18  1  0
  9 19  1  0
 11 20  1  0
 13 21  1  0
 14 22  1  0
M  END
Download

3D SDF for NP0326524 (2-(4-formylphenoxy)ethanimidic acid)


  Mrv1652309122210092D          

 13 13  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
  6 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0326524

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=N)COC1=CC=C(C=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H9NO3/c10-9(12)6-13-8-3-1-7(5-11)2-4-8/h1-5H,6H2,(H2,10,12)

> <INCHI_KEY>
FLPJVCMIKUWSDR-UHFFFAOYSA-N

> <FORMULA>
C9H9NO3

> <MOLECULAR_WEIGHT>
179.175

> <EXACT_MASS>
179.058243154

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
17.4763819808459

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4-formylphenoxy)ethanimidic acid

> <JCHEM_LOGP>
-1.6262041424435734

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.1915795596168515

> <JCHEM_PKA_STRONGEST_BASIC>
12.05198686048906

> <JCHEM_POLAR_SURFACE_AREA>
70.38

> <JCHEM_REFRACTIVITY>
57.9486

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-formylphenoxy)ethanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0326524 (2-(4-formylphenoxy)ethanimidic acid)

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PDB for NP0326524 (2-(4-formylphenoxy)ethanimidic acid)
HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  N   UNK     0      -1.334   6.930   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   13                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9   13                                                       
CONECT   13   12    6                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

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3D PDB for NP0326524 (2-(4-formylphenoxy)ethanimidic acid)
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SMILES for NP0326524 (2-(4-formylphenoxy)ethanimidic acid)
OC(=N)COC1=CC=C(C=O)C=C1
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INCHI for NP0326524 (2-(4-formylphenoxy)ethanimidic acid)
InChI=1S/C9H9NO3/c10-9(12)6-13-8-3-1-7(5-11)2-4-8/h1-5H,6H2,(H2,10,12)
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View in JSmol
SynonymsNot Available
Chemical FormulaC9H9NO3
Average Mass179.1750 Da
Monoisotopic Mass179.05824 Da
IUPAC Name2-(4-formylphenoxy)ethanimidic acid
Traditional Name2-(4-formylphenoxy)ethanimidic acid
CAS Registry NumberNot Available
SMILES
OC(=N)COC1=CC=C(C=O)C=C1
InChI Identifier
InChI=1S/C9H9NO3/c10-9(12)6-13-8-3-1-7(5-11)2-4-8/h1-5H,6H2,(H2,10,12)
InChI KeyFLPJVCMIKUWSDR-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Siraitia grosvenoriiLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassPhenol ethers  
Sub ClassNot Available
Direct ParentPhenol ethers  
Alternative Parents
Substituents
  • Phenoxy compound
    • 

  • Benzaldehyde
    • 

  • Benzoyl
    • 

  • Phenol ether
    • 

  • Alkyl aryl ether
    • 

  • Aryl-aldehyde
    • 

  • Monocyclic benzene moiety
    • 

  • Carboxamide group
    • 

  • Primary carboxylic acid amide
    • 

  • Carboxylic acid derivative
    • 

  • Ether
    • 

  • Aldehyde
    • 

  • Organonitrogen compound
    • 

  • Organooxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Carbonyl group
    • 

  • Organic oxide
    • 

  • Organopnictogen compound
    • 

  • Organic oxygen compound
    • 

  • Organic nitrogen compound
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-1.6ChemAxon
pKa (Strongest Acidic)-3.2ChemAxon
pKa (Strongest Basic)12.05ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area70.38 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity57.95 m³·mol⁻¹ChemAxon
Polarizability17.48 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID523011  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound601630  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Hamed AA, Saad GR, Abdelhamid IA, Elwahy AHM, Abdel-Aziz MM, Elsabee MZ: Chitosan Schiff bases-based polyelectrolyte complexes with graphene quantum dots and their prospective biomedical applications. Int J Biol Macromol. 2022 May 31;208:1029-1045. doi:  10.1016/j.ijbiomac.2022.03.199. Epub 2022 Apr 2. [PubMed:35378157  ] 
  2. Keawwangchai T, Wanno B, Morakot N, Keawwangchai S: Optical chemosensors for Cu(II) ion based on BODIPY derivatives: an experimental and theoretical study. J Mol Model. 2013 Oct;19(10):4239-49. doi: 10.1007/s00894-013-1862-4. Epub 2013  Jun 9. [PubMed:23748557  ] 
  3. LOTUS database [Link]