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Showing NP-Card for Isoeugenol benzyl ether (NP0336611)

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Record Information
Version2.0
Created at2024-09-11 07:04:44 UTC
Updated at2024-09-11 07:04:45 UTC
NP-MRD IDNP0336611
Secondary Accession NumbersNone
Natural Product Identification
Common NameIsoeugenol benzyl ether
DescriptionIsoeugenol benzyl ether, also known as fema 3698 or trans-cinnamyl butyrate, belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. Isoeugenol benzyl ether is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336611 (Isoeugenol benzyl ether)


  Mrv0541 05061306192D          

 19 20  0  0  0  0            999 V2000
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  3  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
 11 10  2  0  0  0  0
 14  7  1  0  0  0  0
 14 10  1  0  0  0  0
 14 12  2  0  0  0  0
 15  8  2  0  0  0  0
 15  9  1  0  0  0  0
 15 13  1  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
 17 16  2  0  0  0  0
 18  2  1  0  0  0  0
 18 17  1  0  0  0  0
 19 13  1  0  0  0  0
 19 16  1  0  0  0  0
M  END
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3D MOL for NP0336611 (Isoeugenol benzyl ether)

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3D SDF for NP0336611 (Isoeugenol benzyl ether)

  Mrv0541 05061306192D          

 19 20  0  0  0  0            999 V2000
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  3  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
 11 10  2  0  0  0  0
 14  7  1  0  0  0  0
 14 10  1  0  0  0  0
 14 12  2  0  0  0  0
 15  8  2  0  0  0  0
 15  9  1  0  0  0  0
 15 13  1  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
 17 16  2  0  0  0  0
 18  2  1  0  0  0  0
 18 17  1  0  0  0  0
 19 13  1  0  0  0  0
 19 16  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336611

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(OCC2=CC=CC=C2)C=CC(\C=C/C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H18O2/c1-3-7-14-10-11-16(17(12-14)18-2)19-13-15-8-5-4-6-9-15/h3-12H,13H2,1-2H3/b7-3-

> <INCHI_KEY>
YKSSSKBJDZDZTD-CLTKARDFSA-N

> <FORMULA>
C17H18O2

> <MOLECULAR_WEIGHT>
254.3236

> <EXACT_MASS>
254.13067982

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
29.262130489145637

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(benzyloxy)-2-methoxy-4-[(1Z)-prop-1-en-1-yl]benzene

> <ALOGPS_LOGP>
4.66

> <JCHEM_LOGP>
4.505713464666667

> <ALOGPS_LOGS>
-5.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.610872413955715

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
78.9568

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.10e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(benzyloxy)-2-methoxy-4-[(1Z)-prop-1-en-1-yl]benzene

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0336611 (Isoeugenol benzyl ether)
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PDB for NP0336611 (Isoeugenol benzyl ether)
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       9.336   8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   18                                                            
CONECT    3    1    7                                                       
CONECT    4    5    6                                                       
CONECT    5    4    8                                                       
CONECT    6    4    9                                                       
CONECT    7    3   14                                                       
CONECT    8    5   15                                                       
CONECT    9    6   15                                                       
CONECT   10   11   14                                                       
CONECT   11   10   16                                                       
CONECT   12   14   17                                                       
CONECT   13   15   19                                                       
CONECT   14    7   10   12                                                  
CONECT   15    8    9   13                                                  
CONECT   16   11   17   19                                                  
CONECT   17   12   16   18                                                  
CONECT   18    2   17                                                       
CONECT   19   13   16                                                       
MASTER        0    0    0    0    0    0    0    0   19    0   40    0
END

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3D PDB for NP0336611 (Isoeugenol benzyl ether)
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SMILES for NP0336611 (Isoeugenol benzyl ether)
COC1=C(OCC2=CC=CC=C2)C=CC(\C=C/C)=C1
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INCHI for NP0336611 (Isoeugenol benzyl ether)
InChI=1S/C17H18O2/c1-3-7-14-10-11-16(17(12-14)18-2)19-13-15-8-5-4-6-9-15/h3-12H,13H2,1-2H3/b7-3-
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Synonyms
ValueSource
1-(4-Benzyloxy-3-methoxyphenyl)-1-propeneHMDB
1-(Benzyloxy)-2-methoxy-4-(1-propenyl)benzeneHMDB
1-alpha-Phenyl-4-propenylveratroleHMDB
1-Benzyloxy-2-methoxy-4-propenylbenzeneHMDB
2-Methoxy-1-(phenylmethoxy)-4-(1-propen-1-yl)-benzeneHMDB
2-Methoxy-1-(phenylmethoxy)-4-(1-propenyl)benzene, 9ciHMDB
2-Methoxy-4-propenylphenyl benzyl etherHMDB
4-Propenyl-1-benzyloxy-2-methoxybenzeneHMDB
Benzyl 2-methoxy-4-prop-1-enylphenyl etherHMDB
FEMA 3698HMDB
Isoeugenyl benzyl etherHMDB
trans-1-Benzyloxy-2-methoxy-4-(1-propenyl)benzeneHMDB
trans-Cinnamyl butyrateHMDB
trans-Isoeugenyl benzyl etherHMDB
Benzyl 2-methoxy-4-propenylphenyl etherHMDB
Benzyl isoeugenolHMDB
Isoeugenol benzyl etherMeSH
Chemical FormulaC17H18O2
Average Mass254.3236 Da
Monoisotopic Mass254.13068 Da
IUPAC Name1-(benzyloxy)-2-methoxy-4-[(1Z)-prop-1-en-1-yl]benzene
Traditional Name1-(benzyloxy)-2-methoxy-4-[(1Z)-prop-1-en-1-yl]benzene
CAS Registry NumberNot Available
SMILES
COC1=C(OCC2=CC=CC=C2)C=CC(\C=C/C)=C1
InChI Identifier
InChI=1S/C17H18O2/c1-3-7-14-10-11-16(17(12-14)18-2)19-13-15-8-5-4-6-9-15/h3-12H,13H2,1-2H3/b7-3-
InChI KeyYKSSSKBJDZDZTD-CLTKARDFSA-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 anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassPhenol ethers  
Sub ClassAnisoles  
Direct ParentAnisoles  
Alternative Parents
Substituents
  • Phenoxy compound
    • 

  • Methoxybenzene
    • 

  • Styrene
    • 

  • Anisole
    • 

  • Alkyl aryl ether
    • 

  • Monocyclic benzene moiety
    • 

  • Ether
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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
logP4.66ALOGPS
logP4.51ChemAxon
logS-5.4ALOGPS
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity78.96 m³·mol⁻¹ChemAxon
Polarizability29.26 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0032058  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB008765  
KNApSAcK IDNot Available
Chemspider ID1267364  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound1550886  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available