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Showing NP-Card for 2-phenylfuran (NP0179146)

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Record Information
Version2.0
Created at2022-09-03 17:16:59 UTC
Updated at2022-09-03 17:16:59 UTC
NP-MRD IDNP0179146
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-phenylfuran
Description2-Phenylfuran belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. 2-phenylfuran is found in Persea americana. 2-phenylfuran was first documented in 2010 (PMID: 20346668). Based on a literature review a small amount of articles have been published on 2-phenylfuran (PMID: 32195523) (PMID: 26935445).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0179146 (2-phenylfuran)


  Mrv1652309032219172D          

 11 12  0  0  0  0            999 V2000
    0.7145    5.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819    2.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    2.9812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
  1 11  1  0  0  0  0
M  END
Download

3D MOL for NP0179146 (2-phenylfuran)

     RDKit          3D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.0904    0.0975   -0.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4443   -0.9480    0.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0574   -0.9417    0.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2934    0.1111   -0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1538    0.0977    0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9075   -0.8858    0.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2392   -0.5069    0.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2241    0.7280    0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9972    1.0384   -0.2876 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9644    1.1374   -0.7142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3300    1.1505   -0.8939 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731    0.0532   -0.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0388   -1.7752    0.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5759   -1.7746    0.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4851   -1.7996    1.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0801   -1.0603    1.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0964    1.3360   -0.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3858    1.9703   -1.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8298    1.9720   -1.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0
  8  7  2  0
  7  6  1  0
  6  5  2  0
  5  4  1  0
  4  3  2  0
  3  2  1  0
  2  1  2  0
  1 11  1  0
 11 10  2  0
  5  9  1  0
 10  4  1  0
  8 17  1  0
  7 16  1  0
  6 15  1  0
  3 14  1  0
  2 13  1  0
  1 12  1  0
 11 19  1  0
 10 18  1  0
M  END
Download

3D SDF for NP0179146 (2-phenylfuran)


  Mrv1652309032219172D          

 11 12  0  0  0  0            999 V2000
    0.7145    5.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819    2.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    2.9812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
  1 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0179146

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O1C=CC=C1C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H8O/c1-2-5-9(6-3-1)10-7-4-8-11-10/h1-8H

> <INCHI_KEY>
GCXNJAXHHFZVIM-UHFFFAOYSA-N

> <FORMULA>
C10H8O

> <MOLECULAR_WEIGHT>
144.173

> <EXACT_MASS>
144.057514878

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
15.772289314526093

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-phenylfuran

> <JCHEM_LOGP>
2.680717822

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8714823767427977

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
43.58510000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-phenylfuran

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0179146 (2-phenylfuran)

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PDB for NP0179146 (2-phenylfuran)
HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       1.334  11.090   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  10.320   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   8.780   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   8.010   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   6.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.580   5.565   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.104   4.100   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.564   4.100   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.088   5.565   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.000   8.780   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.000  10.320   0.000  0.00  0.00           C+0
CONECT    1    2   11                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    5                                                       
CONECT   10    4   11                                                       
CONECT   11   10    1                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   24    0
END

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3D PDB for NP0179146 (2-phenylfuran)
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SMILES for NP0179146 (2-phenylfuran)
O1C=CC=C1C1=CC=CC=C1
Download
INCHI for NP0179146 (2-phenylfuran)
InChI=1S/C10H8O/c1-2-5-9(6-3-1)10-7-4-8-11-10/h1-8H
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View in JSmol
SynonymsNot Available
Chemical FormulaC10H8O
Average Mass144.1730 Da
Monoisotopic Mass144.05751 Da
IUPAC Name2-phenylfuran
Traditional Name2-phenylfuran
CAS Registry NumberNot Available
SMILES
O1C=CC=C1C1=CC=CC=C1
InChI Identifier
InChI=1S/C10H8O/c1-2-5-9(6-3-1)10-7-4-8-11-10/h1-8H
InChI KeyGCXNJAXHHFZVIM-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 Origin
Species NameSourceReference
Persea americanaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassBenzene and substituted derivatives  
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives  
Alternative Parents
Substituents
  • Monocyclic benzene moiety
    • 

  • Heteroaromatic compound
    • 

  • Furan
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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
logP2.68ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area13.14 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity43.59 m³·mol⁻¹ChemAxon
Polarizability15.77 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID453020  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound519363  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Saritha R, Annes SB, Saravanan S, Ramesh S: Carbazole based Electron Donor Acceptor (EDA) catalysis for the synthesis of biaryl and aryl-heteroaryl compounds. Org Biomol Chem. 2020 Apr 1;18(13):2510-2515. doi: 10.1039/d0ob00282h. [PubMed:32195523  ] 
  2. Takimoto S, Sugiura A, Minami S, Tasaka T, Nakagawa Y, Miyagawa H: In silico exploration for agonists/antagonists of brassinolide. Bioorg Med Chem Lett. 2016 Apr 1;26(7):1709-14. doi: 10.1016/j.bmcl.2016.02.054.  Epub 2016 Feb 20. [PubMed:26935445  ] 
  3. Pan B, Huang RZ, Han SQ, Qu D, Zhu ML, Wei P, Ying HJ: Design, synthesis, and antibiofilm activity of 2-arylimino-3-aryl-thiazolidine-4-ones. Bioorg Med Chem Lett. 2010 Apr 15;20(8):2461-4. doi: 10.1016/j.bmcl.2010.03.013.  Epub 2010 Mar 7. [PubMed:20346668  ] 
  4. LOTUS database [Link]