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Record Information
Version1.0
Created at2022-09-06 17:46:31 UTC
Updated at2022-09-06 17:46:31 UTC
NP-MRD IDNP0235251
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-benzyl-4-phenylfuran-2,5-dione
Description3-Benzyl-4-phenyl-2,5-dihydrofuran-2,5-dione belongs to the class of organic compounds known as butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom. 3-Benzyl-4-phenyl-2,5-dihydrofuran-2,5-dione is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
SynonymsNot Available
Chemical FormulaC17H12O3
Average Mass264.2800 Da
Monoisotopic Mass264.07864 Da
IUPAC Name3-benzyl-4-phenyl-2,5-dihydrofuran-2,5-dione
Traditional Name3-benzyl-4-phenylfuran-2,5-dione
CAS Registry NumberNot Available
SMILES
O=C1OC(=O)C(=C1CC1=CC=CC=C1)C1=CC=CC=C1
InChI Identifier
InChI=1S/C17H12O3/c18-16-14(11-12-7-3-1-4-8-12)15(17(19)20-16)13-9-5-2-6-10-13/h1-10H,11H2
InChI KeyNOZUSIWFMDESNF-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 butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDihydrofurans
Sub ClassFuranones
Direct ParentButenolides
Alternative Parents
Substituents
  • Benzenoid
  • Dicarboxylic acid or derivatives
  • 2-furanone
  • Monocyclic benzene moiety
  • Carboxylic acid anhydride
  • Oxacycle
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • 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
logP3.44ALOGPS
logP4.2ChemAxon
logS-5ALOGPS
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area43.37 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity74.91 m³·mol⁻¹ChemAxon
Polarizability26.98 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]