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Showing NP-Card for Trichloro-1,4-dimethoxybenzene (NP0138584)

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Record Information
Version2.0
Created at2022-06-29 17:36:17 UTC
Updated at2022-06-29 17:36:17 UTC
NP-MRD IDNP0138584
Secondary Accession NumbersNone
Natural Product Identification
Common NameTrichloro-1,4-dimethoxybenzene
Description1,3,4-Trichloro-2,5-dimethoxybenzene belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups. Based on a literature review very few articles have been published on 1,3,4-Trichloro-2,5-dimethoxybenzene.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0138584 (Trichloro-1,4-dimethoxybenzene)


  Mrv1652306292219362D          

 13 13  0  0  0  0            999 V2000
    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
    0.0000    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
   -0.7145    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 13  1  0  0  0  0
M  END
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3D MOL for NP0138584 (Trichloro-1,4-dimethoxybenzene)

     RDKit          3D

 20 20  0  0  0  0  0  0  0  0999 V2000
   -3.6614   -0.0858   -0.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6918    0.6047    0.2146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3617    0.3351    0.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8494   -0.7392   -0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4906   -1.0842   -0.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0837   -2.4596   -1.2948 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3205   -0.2902    0.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6614   -0.5524    0.4469 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6202   -0.0052   -0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8176    0.7844    1.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8688    1.8102    2.0434 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5159    1.1189    1.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1211    2.5064    1.9508 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2734   -0.4577   -1.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9260   -1.0091    0.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5733    0.5232   -0.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5157   -1.3700   -1.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5137   -0.3989   -1.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4943    1.0842   -0.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6187   -0.3147   -0.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 12  3  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  4 17  1  0
  9 18  1  0
  9 19  1  0
  9 20  1  0
M  END
Download

3D SDF for NP0138584 (Trichloro-1,4-dimethoxybenzene)


  Mrv1652306292219362D          

 13 13  0  0  0  0            999 V2000
    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
    0.0000    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
   -0.7145    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0138584

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(Cl)=C(OC)C(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C8H7Cl3O2/c1-12-5-3-4(9)8(13-2)7(11)6(5)10/h3H,1-2H3

> <INCHI_KEY>
DUFMNUZVJOWJAI-UHFFFAOYSA-N

> <FORMULA>
C8H7Cl3O2

> <MOLECULAR_WEIGHT>
241.49

> <EXACT_MASS>
239.9511626

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
21.061544581149914

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3,4-trichloro-2,5-dimethoxybenzene

> <ALOGPS_LOGP>
3.97

> <JCHEM_LOGP>
3.470037313666667

> <ALOGPS_LOGS>
-4.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.600159493786459

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
53.3988

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3,4-trichloro-2,5-dimethoxybenzene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0138584 (Trichloro-1,4-dimethoxybenzene)

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PDB for NP0138584 (Trichloro-1,4-dimethoxybenzene)
HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9 Cl   UNK     0      -1.334   2.310   0.000  0.00  0.00          Cl+0
HETATM   10 Cl   UNK     0      -1.334  -0.770   0.000  0.00  0.00          Cl+0
HETATM   11  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   13 Cl   UNK     0       4.001  -0.770   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   13                                                  
CONECT    6    5    7   11                                                  
CONECT    7    6    8   10                                                  
CONECT    8    7    3    9                                                  
CONECT    9    8                                                            
CONECT   10    7                                                            
CONECT   11    6   12                                                       
CONECT   12   11                                                            
CONECT   13    5                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

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3D PDB for NP0138584 (Trichloro-1,4-dimethoxybenzene)
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SMILES for NP0138584 (Trichloro-1,4-dimethoxybenzene)
COC1=CC(Cl)=C(OC)C(Cl)=C1Cl
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INCHI for NP0138584 (Trichloro-1,4-dimethoxybenzene)
InChI=1S/C8H7Cl3O2/c1-12-5-3-4(9)8(13-2)7(11)6(5)10/h3H,1-2H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC8H7Cl3O2
Average Mass241.4900 Da
Monoisotopic Mass239.95116 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry Number69653-71-0
SMILES
COC1=CC(Cl)=C(OC)C(Cl)=C1Cl
InChI Identifier
InChI=1S/C8H7Cl3O2/c1-12-5-3-4(9)8(13-2)7(11)6(5)10/h3H,1-2H3
InChI KeyDUFMNUZVJOWJAI-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 OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassBenzene and substituted derivatives  
Sub ClassMethoxybenzenes  
Direct ParentDimethoxybenzenes  
Alternative Parents
Substituents
  • P-dimethoxybenzene
    • 

  • Dimethoxybenzene
    • 

  • Phenoxy compound
    • 

  • Anisole
    • 

  • Phenol ether
    • 

  • Alkyl aryl ether
    • 

  • Chlorobenzene
    • 

  • Halobenzene
    • 

  • Aryl chloride
    • 

  • Aryl halide
    • 

  • Ether
    • 

  • Organooxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxygen compound
    • 

  • Organochloride
    • 

  • Organohalogen 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
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID39792  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound43666  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available