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Showing NP-Card for Ethyl 2-phenyl-3-furancarboxylate (NP0337485)

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Record Information
Version2.0
Created at2024-09-11 11:04:09 UTC
Updated at2024-09-11 11:04:09 UTC
NP-MRD IDNP0337485
Secondary Accession NumbersNone
Natural Product Identification
Common NameEthyl 2-phenyl-3-furancarboxylate
DescriptionEthyl 2-phenyl-3-furancarboxylate, also known as 2-phenyl-3-carbethoxyfuran or fema 3468, belongs to the class of organic compounds known as furoic acid esters. These are ester derivatives of furoic acid. Ethyl 2-phenyl-3-furancarboxylate is an extremely weak basic (essentially neutral) compound (based on its pKa). Ethyl 2-phenyl-3-furancarboxylate is a cherry and fruity tasting compound. Outside of the human body,.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337485 (Ethyl 2-phenyl-3-furancarboxylate)


  Mrv0541 05061310102D          

 16 17  0  0  0  0            999 V2000
   -0.7117    1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0986    1.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2991    2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1276    2.8672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6860    1.5082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186    1.8053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  8  2  0  0  0  0
 10  6  2  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 14 13  2  0  0  0  0
 15  2  1  0  0  0  0
 15 13  1  0  0  0  0
 16  9  1  0  0  0  0
 16 12  1  0  0  0  0
M  END
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3D MOL for NP0337485 (Ethyl 2-phenyl-3-furancarboxylate)

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3D SDF for NP0337485 (Ethyl 2-phenyl-3-furancarboxylate)

  Mrv0541 05061310102D          

 16 17  0  0  0  0            999 V2000
   -0.7117    1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0986    1.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2991    2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1276    2.8672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6860    1.5082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186    1.8053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  8  2  0  0  0  0
 10  6  2  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 14 13  2  0  0  0  0
 15  2  1  0  0  0  0
 15 13  1  0  0  0  0
 16  9  1  0  0  0  0
 16 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337485

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCOC(=O)C1=C(OC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H12O3/c1-2-15-13(14)11-8-9-16-12(11)10-6-4-3-5-7-10/h3-9H,2H2,1H3

> <INCHI_KEY>
VMAQXZDICAYJMS-UHFFFAOYSA-N

> <FORMULA>
C13H12O3

> <MOLECULAR_WEIGHT>
216.2326

> <EXACT_MASS>
216.07864425

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.93083155721471

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 2-phenylfuran-3-carboxylate

> <ALOGPS_LOGP>
3.53

> <JCHEM_LOGP>
3.0410027406666664

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.282088646923786

> <JCHEM_POLAR_SURFACE_AREA>
39.44

> <JCHEM_REFRACTIVITY>
60.359

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.30e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 2-phenylfuran-3-carboxylate

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0337485 (Ethyl 2-phenyl-3-furancarboxylate)
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PDB for NP0337485 (Ethyl 2-phenyl-3-furancarboxylate)
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      -1.329   2.261   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.184   3.291   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.136   8.895   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.802   8.125   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.469   8.125   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.802   6.585   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.469   6.585   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.366   1.905   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.906   1.905   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.136   5.815   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.890   3.370   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.136   4.275   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.425   3.846   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.105   5.352   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       1.281   2.815   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       6.381   3.370   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1   15                                                       
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4   10                                                       
CONECT    7    5   10                                                       
CONECT    8    9   11                                                       
CONECT    9    8   16                                                       
CONECT   10    6    7   12                                                  
CONECT   11    8   12   13                                                  
CONECT   12   10   11   16                                                  
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15    2   13                                                       
CONECT   16    9   12                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

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3D PDB for NP0337485 (Ethyl 2-phenyl-3-furancarboxylate)
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SMILES for NP0337485 (Ethyl 2-phenyl-3-furancarboxylate)
CCOC(=O)C1=C(OC=C1)C1=CC=CC=C1
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INCHI for NP0337485 (Ethyl 2-phenyl-3-furancarboxylate)
InChI=1S/C13H12O3/c1-2-15-13(14)11-8-9-16-12(11)10-6-4-3-5-7-10/h3-9H,2H2,1H3
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Synonyms
ValueSource
Ethyl 2-phenyl-3-furancarboxylic acidGenerator
2-Phenyl-3-carbethoxyfuranHMDB
3-Furancarboxylic acid, 2-phenyl-, ethyl esterHMDB
Ethyl 2-phenyl-3-furoateHMDB
FEMA 3468HMDB
Ethyl 2-phenylfuran-3-carboxylic acidGenerator
Chemical FormulaC13H12O3
Average Mass216.2326 Da
Monoisotopic Mass216.07864 Da
IUPAC Nameethyl 2-phenylfuran-3-carboxylate
Traditional Nameethyl 2-phenylfuran-3-carboxylate
CAS Registry NumberNot Available
SMILES
CCOC(=O)C1=C(OC=C1)C1=CC=CC=C1
InChI Identifier
InChI=1S/C13H12O3/c1-2-15-13(14)11-8-9-16-12(11)10-6-4-3-5-7-10/h3-9H,2H2,1H3
InChI KeyVMAQXZDICAYJMS-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 furoic acid esters. These are ester derivatives of furoic acid.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassFurans  
Sub ClassFuroic acid and derivatives  
Direct ParentFuroic acid esters  
Alternative Parents
Substituents
  • Furoic acid ester
    • 

  • Furan-3-carboxylic acid ester
    • 

  • Furan-3-carboxylic acid or derivatives
    • 

  • Benzenoid
    • 

  • Monocyclic benzene moiety
    • 

  • Heteroaromatic compound
    • 

  • Carboxylic acid ester
    • 

  • Oxacycle
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • 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
logP3.53ALOGPS
logP3.04ChemAxon
logS-3.5ALOGPS
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area39.44 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity60.36 m³·mol⁻¹ChemAxon
Polarizability22.93 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0038017  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB017225  
KNApSAcK IDNot Available
Chemspider ID55854  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound62007  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available