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Showing NP-Card for Flumiclorac-pentyl (NP0337002)

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Record Information
Version2.0
Created at2024-09-11 08:50:13 UTC
Updated at2024-09-11 08:50:14 UTC
NP-MRD IDNP0337002
Secondary Accession NumbersNone
Natural Product Identification
Common NameFlumiclorac-pentyl
DescriptionFlumiclorac-pentyl, also known as S-23031 or resource, belongs to the class of organic compounds known as phenylpyrrolines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrroline ring through a CC or CN bond. Flumiclorac-pentyl is a moderately basic compound (based on its pKa). Flumiclorac-pentyl is a potentially toxic compound.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337002 (Flumiclorac-pentyl)


  Mrv0541 05061308062D          

 29 31  0  0  0  0            999 V2000
    0.2775    9.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9920    9.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7065    9.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9819    7.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3944    8.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209    9.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1569    7.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9819    8.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1354    9.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4222   10.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4222    9.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2788    9.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7444    8.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1569    8.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7078   10.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1367   10.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1367    9.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7078    9.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5644    9.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9374    8.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6049    9.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9933   10.9254    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.8512   10.9254    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8512    9.2754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5644    8.4504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3243    7.9029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7764   10.4179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8499    9.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9933    9.2754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 14 13  2  0  0  0  0
 15 10  1  0  0  0  0
 16 10  2  0  0  0  0
 17 11  2  0  0  0  0
 17 16  1  0  0  0  0
 18 11  1  0  0  0  0
 18 15  2  0  0  0  0
 19 12  1  0  0  0  0
 20 13  1  0  0  0  0
 21 14  1  0  0  0  0
 22 15  1  0  0  0  0
 23 16  1  0  0  0  0
 24 17  1  0  0  0  0
 24 20  1  0  0  0  0
 24 21  1  0  0  0  0
 25 19  2  0  0  0  0
 26 20  2  0  0  0  0
 27 21  2  0  0  0  0
 28  9  1  0  0  0  0
 28 19  1  0  0  0  0
 29 12  1  0  0  0  0
 29 18  1  0  0  0  0
M  END
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3D MOL for NP0337002 (Flumiclorac-pentyl)

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3D SDF for NP0337002 (Flumiclorac-pentyl)

  Mrv0541 05061308062D          

 29 31  0  0  0  0            999 V2000
    0.2775    9.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9920    9.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7065    9.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9819    7.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3944    8.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209    9.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1569    7.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9819    8.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1354    9.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4222   10.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4222    9.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2788    9.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7444    8.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1569    8.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7078   10.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1367   10.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1367    9.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7078    9.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5644    9.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9374    8.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6049    9.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9933   10.9254    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.8512   10.9254    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8512    9.2754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5644    8.4504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3243    7.9029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7764   10.4179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8499    9.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9933    9.2754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 14 13  2  0  0  0  0
 15 10  1  0  0  0  0
 16 10  2  0  0  0  0
 17 11  2  0  0  0  0
 17 16  1  0  0  0  0
 18 11  1  0  0  0  0
 18 15  2  0  0  0  0
 19 12  1  0  0  0  0
 20 13  1  0  0  0  0
 21 14  1  0  0  0  0
 22 15  1  0  0  0  0
 23 16  1  0  0  0  0
 24 17  1  0  0  0  0
 24 20  1  0  0  0  0
 24 21  1  0  0  0  0
 25 19  2  0  0  0  0
 26 20  2  0  0  0  0
 27 21  2  0  0  0  0
 28  9  1  0  0  0  0
 28 19  1  0  0  0  0
 29 12  1  0  0  0  0
 29 18  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337002

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCOC(=O)COC1=C(Cl)C=C(F)C(=C1)N1C(=O)C2=C(CCCC2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H23ClFNO5/c1-2-3-6-9-28-19(25)12-29-18-11-17(16(23)10-15(18)22)24-20(26)13-7-4-5-8-14(13)21(24)27/h10-11H,2-9,12H2,1H3

> <INCHI_KEY>
IRECWLYBCAZIJM-UHFFFAOYSA-N

> <FORMULA>
C21H23ClFNO5

> <MOLECULAR_WEIGHT>
423.862

> <EXACT_MASS>
423.124878763

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
43.20206142568007

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
pentyl 2-[2-chloro-5-(1,3-dioxo-2,3,4,5,6,7-hexahydro-1H-isoindol-2-yl)-4-fluorophenoxy]acetate

> <ALOGPS_LOGP>
4.30

> <JCHEM_LOGP>
4.443664386333333

> <ALOGPS_LOGS>
-5.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.000554971025311

> <JCHEM_POLAR_SURFACE_AREA>
72.91000000000001

> <JCHEM_REFRACTIVITY>
104.95239999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.36e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
flumiclorac pentyl

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0337002 (Flumiclorac-pentyl)
Download
PDB for NP0337002 (Flumiclorac-pentyl)
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       0.518  17.314   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.852  18.084   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.185  17.314   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.500  14.129   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      21.270  15.462   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.519  18.084   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.960  14.129   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.500  16.796   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.853  17.314   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.855  20.394   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.855  17.314   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.854  18.084   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.190  15.462   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      18.960  16.796   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.521  19.624   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.189  19.624   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.189  18.084   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.521  18.084   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.520  17.314   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.683  15.782   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.929  17.941   0.000  0.00  0.00           C+0
HETATM   22 Cl   UNK     0      11.187  20.394   0.000  0.00  0.00          Cl+0
HETATM   23  F   UNK     0      16.522  20.394   0.000  0.00  0.00           F+0
HETATM   24  N   UNK     0      16.522  17.314   0.000  0.00  0.00           N+0
HETATM   25  O   UNK     0       8.520  15.774   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      15.539  14.752   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      18.249  19.447   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       7.186  18.084   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      11.187  17.314   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    6                                                       
CONECT    4    5    7                                                       
CONECT    5    4    8                                                       
CONECT    6    3    9                                                       
CONECT    7    4   13                                                       
CONECT    8    5   14                                                       
CONECT    9    6   28                                                       
CONECT   10   15   16                                                       
CONECT   11   17   18                                                       
CONECT   12   19   29                                                       
CONECT   13    7   14   20                                                  
CONECT   14    8   13   21                                                  
CONECT   15   10   18   22                                                  
CONECT   16   10   17   23                                                  
CONECT   17   11   16   24                                                  
CONECT   18   11   15   29                                                  
CONECT   19   12   25   28                                                  
CONECT   20   13   24   26                                                  
CONECT   21   14   24   27                                                  
CONECT   22   15                                                            
CONECT   23   16                                                            
CONECT   24   17   20   21                                                  
CONECT   25   19                                                            
CONECT   26   20                                                            
CONECT   27   21                                                            
CONECT   28    9   19                                                       
CONECT   29   12   18                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

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3D PDB for NP0337002 (Flumiclorac-pentyl)
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SMILES for NP0337002 (Flumiclorac-pentyl)
CCCCCOC(=O)COC1=C(Cl)C=C(F)C(=C1)N1C(=O)C2=C(CCCC2)C1=O
Download
INCHI for NP0337002 (Flumiclorac-pentyl)
InChI=1S/C21H23ClFNO5/c1-2-3-6-9-28-19(25)12-29-18-11-17(16(23)10-15(18)22)24-20(26)13-7-4-5-8-14(13)21(24)27/h10-11H,2-9,12H2,1H3
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View in JSmol
Synonyms
ValueSource
S-23031Kegg
Flumiclorac pentylHMDB
Flumiclorac-pentyl, ansi, bsiHMDB
ResourceHMDB
S 23031HMDB
SumiverdeHMDB
V 23031HMDB
Chemical FormulaC21H23ClFNO5
Average Mass423.8620 Da
Monoisotopic Mass423.12488 Da
IUPAC Namepentyl 2-[2-chloro-5-(1,3-dioxo-2,3,4,5,6,7-hexahydro-1H-isoindol-2-yl)-4-fluorophenoxy]acetate
Traditional Nameflumiclorac pentyl
CAS Registry NumberNot Available
SMILES
CCCCCOC(=O)COC1=C(Cl)C=C(F)C(=C1)N1C(=O)C2=C(CCCC2)C1=O
InChI Identifier
InChI=1S/C21H23ClFNO5/c1-2-3-6-9-28-19(25)12-29-18-11-17(16(23)10-15(18)22)24-20(26)13-7-4-5-8-14(13)21(24)27/h10-11H,2-9,12H2,1H3
InChI KeyIRECWLYBCAZIJM-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylpyrrolines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrroline ring through a CC or CN bond.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassPyrrolines  
Sub ClassPhenylpyrrolines  
Direct ParentPhenylpyrrolines  
Alternative Parents
Substituents
  • Phenoxyacetate
    • 

  • 1-phenylpyrroline
    • 

  • Isoindolone
    • 

  • Isoindole or derivatives
    • 

  • Isoindole
    • 

  • Phenoxy compound
    • 

  • Phenol ether
    • 

  • Alkyl aryl ether
    • 

  • Halobenzene
    • 

  • Chlorobenzene
    • 

  • Fluorobenzene
    • 

  • Maleimide
    • 

  • Aryl halide
    • 

  • Monocyclic benzene moiety
    • 

  • Aryl chloride
    • 

  • Aryl fluoride
    • 

  • Carboxylic acid imide, n-substituted
    • 

  • Benzenoid
    • 

  • Carboxylic acid imide
    • 

  • Dicarboximide
    • 

  • Pyrrole
    • 

  • Lactam
    • 

  • Carboxylic acid ester
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Azacycle
    • 

  • Ether
    • 

  • Organohalogen compound
    • 

  • Organic oxygen compound
    • 

  • Organic nitrogen compound
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Carbonyl group
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organopnictogen compound
    • 

  • Organofluoride
    • 

  • Organochloride
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
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
logP4.3ALOGPS
logP4.44ChemAxon
logS-5.1ALOGPS
pKa (Strongest Basic)1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area72.91 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity104.95 m³·mol⁻¹ChemAxon
Polarizability43.2 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDHMDB0034860  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB013430  
KNApSAcK IDNot Available
Chemspider ID391348  
KEGG Compound IDC10990  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound443048  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available