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Showing NP-Card for 3-Propylidene-1(3H)-isobenzofuranone (NP0337000)

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Record Information
Version2.0
Created at2024-09-11 08:49:39 UTC
Updated at2024-09-11 08:49:39 UTC
NP-MRD IDNP0337000
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-Propylidene-1(3H)-isobenzofuranone
Description3-Propylidene-1(3H)-isobenzofuranone, also known as 3-propylidene-phthalide or (3E)-3-propylidene-2-benzofuran-1(3H)-one, belongs to the class of organic compounds known as isobenzofuranones. Isobenzofuranones are compounds containing a 2-benzofuran moiety that carries an oxo group at the 1 position. 3-Propylidene-1(3H)-isobenzofuranone is an extremely weak basic (essentially neutral) compound (based on its pKa). 3-Propylidene-1(3H)-isobenzofuranone is a celery, fenugreek, and maple tasting compound. Outside of the human body,.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337000 (3-Propylidene-1(3H)-isobenzofuranone)


  Mrv0541 05061306102D          

 13 14  0  0  0  0            999 V2000
    1.1809   -1.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -0.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    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  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  6  2  0  0  0  0
  9  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  5  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  2  0  0  0  0
 13 10  1  0  0  0  0
 13 11  1  0  0  0  0
M  END
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3D MOL for NP0337000 (3-Propylidene-1(3H)-isobenzofuranone)

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3D SDF for NP0337000 (3-Propylidene-1(3H)-isobenzofuranone)

  Mrv0541 05061306102D          

 13 14  0  0  0  0            999 V2000
    1.1809   -1.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -0.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    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  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  6  2  0  0  0  0
  9  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  5  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  2  0  0  0  0
 13 10  1  0  0  0  0
 13 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337000

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC\C=C1\OC(=O)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C11H10O2/c1-2-5-10-8-6-3-4-7-9(8)11(12)13-10/h3-7H,2H2,1H3/b10-5+

> <INCHI_KEY>
NGSZDVVHIGAMOJ-BJMVGYQFSA-N

> <FORMULA>
C11H10O2

> <MOLECULAR_WEIGHT>
174.1959

> <EXACT_MASS>
174.068079564

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.664254100780088

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3E)-3-propylidene-1,3-dihydro-2-benzofuran-1-one

> <ALOGPS_LOGP>
2.96

> <JCHEM_LOGP>
2.5793595629999997

> <ALOGPS_LOGS>
-2.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.059361137188071

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
51.67510000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E)-3-propylidene-2-benzofuran-1-one

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0337000 (3-Propylidene-1(3H)-isobenzofuranone)
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PDB for NP0337000 (3-Propylidene-1(3H)-isobenzofuranone)
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       2.204  -2.477   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.680  -1.012   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.650   0.132   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.126   4.089   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.650   5.553   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       1.220   2.843   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    5                                                       
CONECT    3    4    6                                                       
CONECT    4    3    7                                                       
CONECT    5    2   10                                                       
CONECT    6    3    8                                                       
CONECT    7    4    9                                                       
CONECT    8    6    9   10                                                  
CONECT    9    7    8   11                                                  
CONECT   10    5    8   13                                                  
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   10   11                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END

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3D PDB for NP0337000 (3-Propylidene-1(3H)-isobenzofuranone)
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SMILES for NP0337000 (3-Propylidene-1(3H)-isobenzofuranone)
CC\C=C1\OC(=O)C2=CC=CC=C12
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INCHI for NP0337000 (3-Propylidene-1(3H)-isobenzofuranone)
InChI=1S/C11H10O2/c1-2-5-10-8-6-3-4-7-9(8)11(12)13-10/h3-7H,2H2,1H3/b10-5+
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Synonyms
ValueSource
(3E)-3-Propylidene-2-benzofuran-1(3H)-oneHMDB
3-Propylidene-phthalideHMDB
3-PropylidenephthalideHMDB
FEMA 2952HMDB
IsopropylidenephthalideHMDB
Phthalide, 3-propylidene (6ci,8ci)HMDB
Propylidene phthalideHMDB
PropylidenephthalideHMDB
Chemical FormulaC11H10O2
Average Mass174.1959 Da
Monoisotopic Mass174.06808 Da
IUPAC Name(3E)-3-propylidene-1,3-dihydro-2-benzofuran-1-one
Traditional Name(3E)-3-propylidene-2-benzofuran-1-one
CAS Registry NumberNot Available
SMILES
CC\C=C1\OC(=O)C2=CC=CC=C12
InChI Identifier
InChI=1S/C11H10O2/c1-2-5-10-8-6-3-4-7-9(8)11(12)13-10/h3-7H,2H2,1H3/b10-5+
InChI KeyNGSZDVVHIGAMOJ-BJMVGYQFSA-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 isobenzofuranones. Isobenzofuranones are compounds containing a 2-benzofuran moiety that carries an oxo group at the 1 position.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassIsocoumarans  
Sub ClassIsobenzofuranones  
Direct ParentIsobenzofuranones  
Alternative Parents
Substituents
  • Isobenzofuranone
    • 

  • Benzenoid
    • 

  • Enol ester
    • 

  • Lactone
    • 

  • Carboxylic acid ester
    • 

  • Oxacycle
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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
logP2.96ALOGPS
logP2.58ChemAxon
logS-2.9ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity51.68 m³·mol⁻¹ChemAxon
Polarizability18.66 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0031845  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB008528  
KNApSAcK IDNot Available
Chemspider ID4865111  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6259976  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available