NP-MRD: Showing NP-Card for 4-tert-butyl-1-(4-tert-butyl-2-ethylphenoxy)-2-ethylbenzene (NP0254499)

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Record Information

Version

2.0

Created at

2022-09-07 18:40:42 UTC

Updated at

2022-09-07 18:40:42 UTC

NP-MRD ID

NP0254499

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-tert-butyl-1-(4-tert-butyl-2-ethylphenoxy)-2-ethylbenzene

Description

4-Tert-butyl-1-(4-tert-butyl-2-ethylphenoxy)-2-ethylbenzene belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group. 4-tert-butyl-1-(4-tert-butyl-2-ethylphenoxy)-2-ethylbenzene is found in Basella alba. Based on a literature review very few articles have been published on 4-tert-butyl-1-(4-tert-butyl-2-ethylphenoxy)-2-ethylbenzene.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072220402D          

 25 26  0  0  0  0            999 V2000
    2.8579    0.0000    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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    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
    2.8579   -1.6500    0.0000 C   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
    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
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0177   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8427   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    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
    3.5724   -2.8875    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  5 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  2  0  0  0  0
 14 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END

     RDKit          3D

 59 60  0  0  0  0  0  0  0  0999 V2000
   -2.1895   -2.1527    2.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2726   -1.1208    1.8663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9634   -0.3095    0.8082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3115   -0.4206    0.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9782    0.3080   -0.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4442    0.2267   -0.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9001   -0.4391   -1.7886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0381   -0.3442    0.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9649    1.6667   -0.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2347    1.1750   -1.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9189    1.2756   -0.9368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1893    0.5507    0.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0726    0.7660    0.1127 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3403    0.7008    0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0299    1.3371    1.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4056    1.2889    1.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1341    0.6156    0.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6142    0.5329    0.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1601    1.9143    0.7471 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1624    0.0741   -0.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0425   -0.4057    1.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4849   -0.0227   -0.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1090    0.0369   -0.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4214   -0.7114   -1.8297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0452   -2.0556   -1.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3861   -2.9641    1.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6054   -2.6605    3.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0953   -1.7662    2.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3969   -1.6595    1.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9041   -0.4601    2.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9326   -1.1109    1.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9984   -0.1855   -1.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7276   -1.5090   -1.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4243    0.0350   -2.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4785    0.1037    1.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1054   -0.0529    0.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8990   -1.4432    0.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7584    2.0758   -1.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0370    1.7243   -0.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3447    2.2602    0.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7472    1.7729   -1.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3562    1.9738   -1.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4517    1.8649    1.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8878    1.8116    2.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2923    1.8783    0.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8639    2.6598    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8416    2.2001    1.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0112   -1.0068   -0.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6928    0.6400   -1.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2604    0.2595   -0.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4045   -1.3126    1.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9860    0.0953    2.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1023   -0.7077    1.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0710   -0.5656   -1.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5517   -0.2040   -2.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1292   -0.9021   -2.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0241   -2.3564   -1.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6920   -2.8603   -1.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3180   -2.1150   -0.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
 12  3  1  0
 23 14  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  4 31  1  0
 10 41  1  0
 11 42  1  0
 15 43  1  0
 16 44  1  0
 22 54  1  0
 24 55  1  0
 24 56  1  0
 25 57  1  0
 25 58  1  0
 25 59  1  0
 19 45  1  0
 19 46  1  0
 19 47  1  0
 20 48  1  0
 20 49  1  0
 20 50  1  0
 21 51  1  0
 21 52  1  0
 21 53  1  0
  7 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
  9 40  1  0
M  END


  Mrv1652309072220402D          

 25 26  0  0  0  0            999 V2000
    2.8579    0.0000    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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    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
    2.8579   -1.6500    0.0000 C   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
    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
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0177   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8427   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    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
    3.5724   -2.8875    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  5 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  2  0  0  0  0
 14 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0254499

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1=CC(=CC=C1OC1=CC=C(C=C1CC)C(C)(C)C)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C24H34O/c1-9-17-15-19(23(3,4)5)11-13-21(17)25-22-14-12-20(24(6,7)8)16-18(22)10-2/h11-16H,9-10H2,1-8H3

> <INCHI_KEY>
HUHYPGHUVADQQH-UHFFFAOYSA-N

> <FORMULA>
C24H34O

> <MOLECULAR_WEIGHT>
338.535

> <EXACT_MASS>
338.260965715

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
42.40590656397824

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-tert-butyl-1-(4-tert-butyl-2-ethylphenoxy)-2-ethylbenzene

> <JCHEM_LOGP>
8.479625649

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678403627407962

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
108.91499999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-tert-butyl-1-(4-tert-butyl-2-ethylphenoxy)-2-ethylbenzene

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.564  -4.056   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.104  -6.724   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -5.390   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       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.337  -6.160   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.233  -6.724   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.773  -4.056   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   12                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6                                                            
CONECT   10    5   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    3   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   23                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18                                                            
CONECT   22   17   23                                                       
CONECT   23   22   14   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₃₄O

Average Mass

338.5350 Da

Monoisotopic Mass

338.26097 Da

IUPAC Name

4-tert-butyl-1-(4-tert-butyl-2-ethylphenoxy)-2-ethylbenzene

Traditional Name

4-tert-butyl-1-(4-tert-butyl-2-ethylphenoxy)-2-ethylbenzene

CAS Registry Number

Not Available

SMILES

CCC1=CC(=CC=C1OC1=CC=C(C=C1CC)C(C)(C)C)C(C)(C)C

InChI Identifier

InChI=1S/C24H34O/c1-9-17-15-19(23(3,4)5)11-13-21(17)25-22-14-12-20(24(6,7)8)16-18(22)10-2/h11-16H,9-10H2,1-8H3

InChI Key

HUHYPGHUVADQQH-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Basella alba	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylethers

Direct Parent

Diphenylethers

Alternative Parents

Substituents

Diphenylether
Diaryl ether
Phenylpropane
Phenoxy compound
Phenol ether
Ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	8.48	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	9.23 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	108.92 m³·mol⁻¹	ChemAxon
Polarizability	42.41 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163192399

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-tert-butyl-1-(4-tert-butyl-2-ethylphenoxy)-2-ethylbenzene (NP0254499)

MOL for NP0254499 (4-tert-butyl-1-(4-tert-butyl-2-ethylphenoxy)-2-ethylbenzene)

3D MOL for NP0254499 (4-tert-butyl-1-(4-tert-butyl-2-ethylphenoxy)-2-ethylbenzene)

3D SDF for NP0254499 (4-tert-butyl-1-(4-tert-butyl-2-ethylphenoxy)-2-ethylbenzene)

3D-SDF for NP0254499 (4-tert-butyl-1-(4-tert-butyl-2-ethylphenoxy)-2-ethylbenzene)

PDB for NP0254499 (4-tert-butyl-1-(4-tert-butyl-2-ethylphenoxy)-2-ethylbenzene)

3D PDB for NP0254499 (4-tert-butyl-1-(4-tert-butyl-2-ethylphenoxy)-2-ethylbenzene)

SMILES for NP0254499 (4-tert-butyl-1-(4-tert-butyl-2-ethylphenoxy)-2-ethylbenzene)

INCHI for NP0254499 (4-tert-butyl-1-(4-tert-butyl-2-ethylphenoxy)-2-ethylbenzene)

Structure for NP0254499 (4-tert-butyl-1-(4-tert-butyl-2-ethylphenoxy)-2-ethylbenzene)

3D Structure for NP0254499 (4-tert-butyl-1-(4-tert-butyl-2-ethylphenoxy)-2-ethylbenzene)