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Showing NP-Card for 2,4-Dichloro-5-methoxy-3-methylphenol (NP0077445)

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Record Information
Version2.0
Created at2022-04-28 22:35:58 UTC
Updated at2022-04-28 22:35:58 UTC
NP-MRD IDNP0077445
Secondary Accession NumbersNone
Natural Product Identification
Common Name2,4-Dichloro-5-methoxy-3-methylphenol
Description2,4-Dichloro-5-methoxy-3-methylphenol belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. 2,4-Dichloro-5-methoxy-3-methylphenol is found in Curculigo capitulata and Molineria capitulata. 2,4-Dichloro-5-methoxy-3-methylphenol is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0077445 (2,4-Dichloro-5-methoxy-3-methylphenol)


  Mrv1533004241501512D          

 12 12  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
    2.1434   -0.4125    0.0000 O   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 Cl  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
   -0.7145   -0.4125    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
  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  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
Download

3D MOL for NP0077445 (2,4-Dichloro-5-methoxy-3-methylphenol)

     RDKit          3D

 20 20  0  0  0  0  0  0  0  0999 V2000
    3.2621   -0.4875   -0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0458   -1.1853   -0.0853 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8308   -0.4769   -0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8076    0.9012   -0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3713    1.6131    0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3596    3.0193    0.0698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5758    0.9396    0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0992    1.8032    0.0650 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5730   -0.4462   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8440   -1.2394   -0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3756   -1.1235   -0.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3424   -2.8923   -0.1090 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3866    0.0650   -1.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0767   -1.2474    0.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2586    0.2368    0.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7746    1.4271   -0.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5347    3.4917    0.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8037   -2.0412   -0.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6970   -0.5707   -0.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9361   -1.7866    0.9360 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
  7  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 11  3  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  4 16  1  0
  6 17  1  0
 10 18  1  0
 10 19  1  0
 10 20  1  0
M  END
Download

3D SDF for NP0077445 (2,4-Dichloro-5-methoxy-3-methylphenol)


  Mrv1533004241501512D          

 12 12  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
    2.1434   -0.4125    0.0000 O   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 Cl  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
   -0.7145   -0.4125    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
  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  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0077445

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H8Cl2O2/c1-4-7(9)5(11)3-6(12-2)8(4)10/h3,11H,1-2H3

> <INCHI_KEY>
BEJFXQVWJCUACE-UHFFFAOYSA-N

> <FORMULA>
C8H8Cl2O2

> <MOLECULAR_WEIGHT>
207.05

> <EXACT_MASS>
205.9901349

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
19.004752289373606

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,4-dichloro-5-methoxy-3-methylphenol

> <ALOGPS_LOGP>
3.46

> <JCHEM_LOGP>
3.2335199706666664

> <ALOGPS_LOGS>
-2.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.602116982226244

> <JCHEM_PKA_STRONGEST_BASIC>
-4.888722053169526

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
49.1529

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.93e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4-dichloro-5-methoxy-3-methylphenol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0077445 (2,4-Dichloro-5-methoxy-3-methylphenol)

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PDB for NP0077445 (2,4-Dichloro-5-methoxy-3-methylphenol)
HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         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  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8 Cl   UNK     0       1.334  -2.310   0.000  0.00  0.00          Cl+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   12 Cl   UNK     0      -1.334   2.310   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   11                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9    3   12                                                  
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

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3D PDB for NP0077445 (2,4-Dichloro-5-methoxy-3-methylphenol)
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SMILES for NP0077445 (2,4-Dichloro-5-methoxy-3-methylphenol)
COC1=CC(O)=C(Cl)C(C)=C1Cl
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INCHI for NP0077445 (2,4-Dichloro-5-methoxy-3-methylphenol)
InChI=1S/C8H8Cl2O2/c1-4-7(9)5(11)3-6(12-2)8(4)10/h3,11H,1-2H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC8H8Cl2O2
Average Mass207.0500 Da
Monoisotopic Mass205.99013 Da
IUPAC Name2,4-dichloro-5-methoxy-3-methylphenol
Traditional Name2,4-dichloro-5-methoxy-3-methylphenol
CAS Registry NumberNot Available
SMILES
COC1=CC(O)=C(Cl)C(C)=C1Cl
InChI Identifier
InChI=1S/C8H8Cl2O2/c1-4-7(9)5(11)3-6(12-2)8(4)10/h3,11H,1-2H3
InChI KeyBEJFXQVWJCUACE-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Curculigo capitulataPlant
Molineria capitulataLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassPhenols  
Sub ClassMethoxyphenols  
Direct ParentMethoxyphenols  
Alternative Parents
Substituents
  • Methoxyphenol
    • 

  • Anisole
    • 

  • 1,3-dichlorobenzene
    • 

  • 4-halophenol
    • 

  • 2-halophenol
    • 

  • M-cresol
    • 

  • Phenoxy compound
    • 

  • 2-chlorophenol
    • 

  • 4-chlorophenol
    • 

  • Phenol ether
    • 

  • Methoxybenzene
    • 

  • Chlorobenzene
    • 

  • Alkyl aryl ether
    • 

  • Toluene
    • 

  • Halobenzene
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Monocyclic benzene moiety
    • 

  • Aryl halide
    • 

  • Aryl chloride
    • 

  • Ether
    • 

  • Organohalogen compound
    • 

  • Organochloride
    • 

  • Organooxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxygen 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
logP3.46ALOGPS
logP3.23ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)7.6ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.46 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity49.15 m³·mol⁻¹ChemAxon
Polarizability19 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound21475016  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available