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Showing NP-Card for 4-Chloro-3,5-dimethoxybenzaldehyde (NP0049754)

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Record Information
Version2.0
Created at2022-03-17 21:17:36 UTC
Updated at2022-03-17 21:17:36 UTC
NP-MRD IDNP0049754
Secondary Accession NumbersNone
Natural Product Identification
Common Name4-Chloro-3,5-dimethoxybenzaldehyde
Description4-Chloro-3,5-dimethoxybenzaldehyde 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. 4-Chloro-3,5-dimethoxybenzaldehyde is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 4-Chloro-3,5-dimethoxybenzaldehyde has been detected, but not quantified in, mushrooms. 4-Chloro-3,5-dimethoxybenzaldehyde is found in Hericium erinaceum . This could make 4-chloro-3,5-dimethoxybenzaldehyde a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0049754 (4-Chloro-3,5-dimethoxybenzaldehyde)


  Mrv0541 05061312152D          

 13 13  0  0  0  0            999 V2000
    2.8579    0.0000    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    0.8250    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    2.0625    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    0.0000    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
    0.7145   -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    2.4750    0.0000 O   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 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  3  2  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  5  2  0  0  0  0
 12  1  1  0  0  0  0
 12  7  1  0  0  0  0
 13  2  1  0  0  0  0
 13  8  1  0  0  0  0
M  END
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3D MOL for NP0049754 (4-Chloro-3,5-dimethoxybenzaldehyde)

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3D SDF for NP0049754 (4-Chloro-3,5-dimethoxybenzaldehyde)

  Mrv0541 05061312152D          

 13 13  0  0  0  0            999 V2000
    2.8579    0.0000    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    0.8250    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    2.0625    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    0.0000    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
    0.7145   -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    2.4750    0.0000 O   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 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  3  2  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  5  2  0  0  0  0
 12  1  1  0  0  0  0
 12  7  1  0  0  0  0
 13  2  1  0  0  0  0
 13  8  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0049754

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H9ClO3/c1-12-7-3-6(5-11)4-8(13-2)9(7)10/h3-5H,1-2H3

> <INCHI_KEY>
GTEZQOCVTNORJP-UHFFFAOYSA-N

> <FORMULA>
C9H9ClO3

> <MOLECULAR_WEIGHT>
200.619

> <EXACT_MASS>
200.024021861

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
18.92823396737073

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-chloro-3,5-dimethoxybenzaldehyde

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
1.9744503056666667

> <ALOGPS_LOGS>
-2.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.59315703167407

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
50.37320000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-chloro-3,5-dimethoxybenzaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0049754 (4-Chloro-3,5-dimethoxybenzaldehyde)
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PDB for NP0049754 (4-Chloro-3,5-dimethoxybenzaldehyde)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+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   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   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 Cl   UNK     0       1.334  -2.310   0.000  0.00  0.00          Cl+0
HETATM   11  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   13                                                            
CONECT    3    6    7                                                       
CONECT    4    6    8                                                       
CONECT    5    6   11                                                       
CONECT    6    3    4    5                                                  
CONECT    7    3    9   12                                                  
CONECT    8    4    9   13                                                  
CONECT    9    7    8   10                                                  
CONECT   10    9                                                            
CONECT   11    5                                                            
CONECT   12    1    7                                                       
CONECT   13    2    8                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

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3D PDB for NP0049754 (4-Chloro-3,5-dimethoxybenzaldehyde)
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SMILES for NP0049754 (4-Chloro-3,5-dimethoxybenzaldehyde)
COC1=CC(C=O)=CC(OC)=C1Cl
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INCHI for NP0049754 (4-Chloro-3,5-dimethoxybenzaldehyde)
InChI=1S/C9H9ClO3/c1-12-7-3-6(5-11)4-8(13-2)9(7)10/h3-5H,1-2H3
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SynonymsNot Available
Chemical FormulaC9H9ClO3
Average Mass200.6190 Da
Monoisotopic Mass200.02402 Da
IUPAC Name4-chloro-3,5-dimethoxybenzaldehyde
Traditional Name4-chloro-3,5-dimethoxybenzaldehyde
CAS Registry Number56518-48-0
SMILES
COC1=CC(C=O)=CC(OC)=C1Cl
InChI Identifier
InChI=1S/C9H9ClO3/c1-12-7-3-6(5-11)4-8(13-2)9(7)10/h3-5H,1-2H3
InChI KeyGTEZQOCVTNORJP-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Agaricus bisporusFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Hericium erinaceusFungi
Pleurotus ostreatusFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
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
  • M-dimethoxybenzene
    • 

  • Dimethoxybenzene
    • 

  • Phenoxy compound
    • 

  • Anisole
    • 

  • Benzaldehyde
    • 

  • Phenol ether
    • 

  • Benzoyl
    • 

  • Alkyl aryl ether
    • 

  • Aryl-aldehyde
    • 

  • Chlorobenzene
    • 

  • Halobenzene
    • 

  • Aryl chloride
    • 

  • Aryl halide
    • 

  • Ether
    • 

  • Organochloride
    • 

  • Organooxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxygen compound
    • 

  • Aldehyde
    • 

  • Organic oxide
    • 

  • 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
logP2.3ALOGPS
logP1.97ChemAxon
logS-3ALOGPS
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.53 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity50.37 m³·mol⁻¹ChemAxon
Polarizability18.93 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0040932  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB020773  
KNApSAcK IDNot Available
Chemspider ID13460886  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12398450  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available