NP-MRD: Showing NP-Card for (±)-Fenarimol (NP0335562)

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Record Information

Version

2.0

Created at

2024-09-11 02:10:38 UTC

Updated at

2024-09-11 02:10:39 UTC

NP-MRD ID

NP0335562

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(±)-Fenarimol

Description

Based on a literature review very few articles have been published on (±)-Fenarimol.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262304422D          

 22 24  0  0  0  0            999 V2000
   -0.9355   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5079    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7770   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5079    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2224    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7770   -2.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0145   -1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 12  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  9  2  0  0  0  0
 13 10  1  0  0  0  0
 14  7  2  0  0  0  0
 14  8  1  0  0  0  0
 15  3  2  0  0  0  0
 16  4  2  0  0  0  0
 16 15  1  0  0  0  0
 17 12  1  0  0  0  0
 17 13  1  0  0  0  0
 17 15  1  0  0  0  0
 18 14  1  0  0  0  0
 19 16  1  0  0  0  0
 20  9  1  0  0  0  0
 20 11  2  0  0  0  0
 21 10  2  0  0  0  0
 21 11  1  0  0  0  0
 22 17  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335562

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(C1=CC=C(Cl)C=C1)(C1=CN=CN=C1)C1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1/C17H12Cl2N2O/c18-14-7-5-12(6-8-14)17(22,13-9-20-11-21-10-13)15-3-1-2-4-16(15)19/h1-11,22H

> <INCHI_KEY>
NHOWDZOIZKMVAI-UHFFFAOYNA-N

> <FORMULA>
C17H12Cl2N2O

> <MOLECULAR_WEIGHT>
331.2

> <EXACT_MASS>
330.0326684

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
32.334468985514434

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2-chlorophenyl)(4-chlorophenyl)(pyrimidin-5-yl)methanol

> <JCHEM_LOGP>
3.922957059666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.12652991772322

> <JCHEM_PKA_STRONGEST_BASIC>
1.04306768494885

> <JCHEM_POLAR_SURFACE_AREA>
46.010000000000005

> <JCHEM_REFRACTIVITY>
89.58539999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
BLOC

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      -1.746  -3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.413  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.080  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.413  -1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.747   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.081  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.081   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.415   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.414  -3.437   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.724  -2.104   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.724  -4.771   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.747   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.184  -2.104   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.415   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.080  -1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.746  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.414  -0.770   0.000  0.00  0.00           C+0
HETATM   18 Cl   UNK     0      -9.748   2.310   0.000  0.00  0.00          Cl+0
HETATM   19 Cl   UNK     0      -1.746   0.770   0.000  0.00  0.00          Cl+0
HETATM   20  N   UNK     0      -5.184  -4.771   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0      -7.494  -3.437   0.000  0.00  0.00           N+0
HETATM   22  O   UNK     0      -3.644   0.564   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1   15                                                       
CONECT    4    2   16                                                       
CONECT    5    7   12                                                       
CONECT    6    8   12                                                       
CONECT    7    5   14                                                       
CONECT    8    6   14                                                       
CONECT    9   13   20                                                       
CONECT   10   13   21                                                       
CONECT   11   20   21                                                       
CONECT   12    5    6   17                                                  
CONECT   13    9   10   17                                                  
CONECT   14    7    8   18                                                  
CONECT   15    3   16   17                                                  
CONECT   16    4   15   19                                                  
CONECT   17   12   13   15   22                                             
CONECT   18   14                                                            
CONECT   19   16                                                            
CONECT   20    9   11                                                       
CONECT   21   10   11                                                       
CONECT   22   17                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   48    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₇H₁₂Cl₂N₂O

Average Mass

331.2000 Da

Monoisotopic Mass

330.03267 Da

IUPAC Name

(2-chlorophenyl)(4-chlorophenyl)(pyrimidin-5-yl)methanol

Traditional Name

BLOC

CAS Registry Number

Not Available

SMILES

OC(C1=CC=C(Cl)C=C1)(C1=CN=CN=C1)C1=CC=CC=C1Cl

InChI Identifier

InChI=1/C17H12Cl2N2O/c18-14-7-5-12(6-8-14)17(22,13-9-20-11-21-10-13)15-3-1-2-4-16(15)19/h1-11,22H

InChI Key

NHOWDZOIZKMVAI-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.92	ChemAxon
pKa (Strongest Acidic)	12.13	ChemAxon
pKa (Strongest Basic)	1.04	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.01 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	89.59 m³·mol⁻¹	ChemAxon
Polarizability	32.33 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

83686

Good Scents ID

Not Available

References

General References

Showing NP-Card for (±)-Fenarimol (NP0335562)

MOL for NP0335562 ((±)-Fenarimol)

3D MOL for NP0335562 ((±)-Fenarimol)

3D SDF for NP0335562 ((±)-Fenarimol)

3D-SDF for NP0335562 ((±)-Fenarimol)

PDB for NP0335562 ((±)-Fenarimol)

3D PDB for NP0335562 ((±)-Fenarimol)

SMILES for NP0335562 ((±)-Fenarimol)

INCHI for NP0335562 ((±)-Fenarimol)

Structure for NP0335562 ((±)-Fenarimol)

3D Structure for NP0335562 ((±)-Fenarimol)