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Showing NP-Card for 7-Ethoxy-4-methyl-2H-1-benzopyran-2-one (NP0336580)

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Record Information
Version2.0
Created at2024-09-11 06:57:06 UTC
Updated at2024-09-11 06:57:06 UTC
NP-MRD IDNP0336580
Secondary Accession NumbersNone
Natural Product Identification
Common Name7-Ethoxy-4-methyl-2H-1-benzopyran-2-one
Description7-Ethoxy-4-methyl-2H-1-benzopyran-2-one, also known as 7-ethoxy-4-methyl-coumarin or 4-methyl-7-ethoxycoumarin, belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one). 7-Ethoxy-4-methyl-2H-1-benzopyran-2-one is an extremely weak basic (essentially neutral) compound (based on its pKa). 7-Ethoxy-4-methyl-2H-1-benzopyran-2-one is a nutty and walnut tasting compound. Outside of the human body,.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336580 (7-Ethoxy-4-methyl-2H-1-benzopyran-2-one)


  Mrv0541 05061308142D          

 15 16  0  0  0  0            999 V2000
    0.0000   -1.6500    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
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    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
    2.1434   -0.4125    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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    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
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    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
  8  2  1  0  0  0  0
  8  6  2  0  0  0  0
  9  4  1  0  0  0  0
  9  7  2  0  0  0  0
 10  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  0  0  0  0
 11 10  2  0  0  0  0
 12  6  1  0  0  0  0
 13 12  2  0  0  0  0
 14  3  1  0  0  0  0
 14  9  1  0  0  0  0
 15 11  1  0  0  0  0
 15 12  1  0  0  0  0
M  END
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3D MOL for NP0336580 (7-Ethoxy-4-methyl-2H-1-benzopyran-2-one)

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3D SDF for NP0336580 (7-Ethoxy-4-methyl-2H-1-benzopyran-2-one)

  Mrv0541 05061308142D          

 15 16  0  0  0  0            999 V2000
    0.0000   -1.6500    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
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    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
    2.1434   -0.4125    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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    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
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    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
  8  2  1  0  0  0  0
  8  6  2  0  0  0  0
  9  4  1  0  0  0  0
  9  7  2  0  0  0  0
 10  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  0  0  0  0
 11 10  2  0  0  0  0
 12  6  1  0  0  0  0
 13 12  2  0  0  0  0
 14  3  1  0  0  0  0
 14  9  1  0  0  0  0
 15 11  1  0  0  0  0
 15 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336580

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCOC1=CC2=C(C=C1)C(C)=CC(=O)O2

> <INCHI_IDENTIFIER>
InChI=1S/C12H12O3/c1-3-14-9-4-5-10-8(2)6-12(13)15-11(10)7-9/h4-7H,3H2,1-2H3

> <INCHI_KEY>
NKRISXMDKXBVRJ-UHFFFAOYSA-N

> <FORMULA>
C12H12O3

> <MOLECULAR_WEIGHT>
204.2219

> <EXACT_MASS>
204.07864425

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
21.748870303647838

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-ethoxy-4-methyl-2H-chromen-2-one

> <ALOGPS_LOGP>
2.79

> <JCHEM_LOGP>
2.2818909093333337

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.845633276265914

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
57.042400000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-ethoxy-4-methylchromen-2-one

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0336580 (7-Ethoxy-4-methyl-2H-1-benzopyran-2-one)
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PDB for NP0336580 (7-Ethoxy-4-methyl-2H-1-benzopyran-2-one)
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       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    8                                                            
CONECT    3    1   14                                                       
CONECT    4    5    9                                                       
CONECT    5    4   10                                                       
CONECT    6    8   12                                                       
CONECT    7    9   11                                                       
CONECT    8    2    6   10                                                  
CONECT    9    4    7   14                                                  
CONECT   10    5    8   11                                                  
CONECT   11    7   10   15                                                  
CONECT   12    6   13   15                                                  
CONECT   13   12                                                            
CONECT   14    3    9                                                       
CONECT   15   11   12                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END

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3D PDB for NP0336580 (7-Ethoxy-4-methyl-2H-1-benzopyran-2-one)
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SMILES for NP0336580 (7-Ethoxy-4-methyl-2H-1-benzopyran-2-one)
CCOC1=CC2=C(C=C1)C(C)=CC(=O)O2
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INCHI for NP0336580 (7-Ethoxy-4-methyl-2H-1-benzopyran-2-one)
InChI=1S/C12H12O3/c1-3-14-9-4-5-10-8(2)6-12(13)15-11(10)7-9/h4-7H,3H2,1-2H3
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Synonyms
ValueSource
4-Methyl-7-ethoxycoumarinHMDB
7-Ethoxy-4-methyl-2H-chromen-2-oneHMDB
7-Ethoxy-4-methyl-coumarinHMDB
7-Ethoxy-4-methylcoumarinHMDB
Coumarin, 7-ethoxy-4-methyl- (8ci)HMDB
Ethoxy resocyaninHMDB
Ethyl 4-methylumbelliferyl etherHMDB
MadescolHMDB
MaraniolHMDB
7-Ethoxy-4-methyl-2H-1-benzopyran-2-oneMeSH
Chemical FormulaC12H12O3
Average Mass204.2219 Da
Monoisotopic Mass204.07864 Da
IUPAC Name7-ethoxy-4-methyl-2H-chromen-2-one
Traditional Name7-ethoxy-4-methylchromen-2-one
CAS Registry NumberNot Available
SMILES
CCOC1=CC2=C(C=C1)C(C)=CC(=O)O2
InChI Identifier
InChI=1S/C12H12O3/c1-3-14-9-4-5-10-8(2)6-12(13)15-11(10)7-9/h4-7H,3H2,1-2H3
InChI KeyNKRISXMDKXBVRJ-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 coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassCoumarins and derivatives  
Sub ClassNot Available
Direct ParentCoumarins and derivatives  
Alternative Parents
Substituents
  • Coumarin
    • 

  • Benzopyran
    • 

  • 1-benzopyran
    • 

  • Alkyl aryl ether
    • 

  • Pyranone
    • 

  • Benzenoid
    • 

  • Pyran
    • 

  • Heteroaromatic compound
    • 

  • Lactone
    • 

  • Ether
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organic oxide
    • 

  • 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
logP2.79ALOGPS
logP2.28ChemAxon
logS-3ALOGPS
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.53 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity57.04 m³·mol⁻¹ChemAxon
Polarizability21.75 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0035095  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB013724  
KNApSAcK IDNot Available
Chemspider ID59963  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound66595  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available