NP-MRD: Showing NP-Card for benzophenone 12 (NP0274891)

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Record Information

Version

2.0

Created at

2022-09-08 22:26:37 UTC

Updated at

2022-09-08 22:26:37 UTC

NP-MRD ID

NP0274891

Secondary Accession Numbers

None

Natural Product Identification

Common Name

benzophenone 12

Description

2-Benzoyl-5-(octyloxy)phenol belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups. benzophenone 12 is found in Coniogramme japonica and Pinus sibirica. 2-Benzoyl-5-(octyloxy)phenol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 50 51  0  0  0  0  0  0  0  0999 V2000
   -6.4617    3.0575   -0.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5039    1.7004    0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4697    0.7622   -0.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5395   -0.6059    0.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5009   -1.4895   -0.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1003   -0.9705   -0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6847   -0.8179    1.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2460   -0.2853    1.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4885   -1.2454    0.5015 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8626   -1.1642    0.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6537   -0.1071    0.6267 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0269   -0.0731    0.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6298   -1.0957   -0.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0531   -1.1325   -0.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5562   -2.2430   -1.0769 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0019   -0.0657   -0.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2961   -0.3467   -0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2182    0.6745   -0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8956    1.9919   -0.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6011    2.2676   -0.6829 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6583    1.2307   -0.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8057   -2.1623   -0.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -3.1954   -1.4069 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4600   -2.1937   -0.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5009    3.4564   -0.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0722    3.0090   -1.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8659    3.7910    0.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5190    1.2502   -0.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3765    1.7108    1.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4845    1.1986   -0.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6853    0.6913   -1.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4089   -0.5215    1.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5310   -1.0762    0.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5413   -2.5295   -0.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7150   -1.5066   -1.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9296   -0.0052   -0.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4283   -1.7750   -0.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3543   -0.1567    1.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6120   -1.8217    1.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8728   -0.0853    2.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2565    0.7020    0.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1847    0.7110    1.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5854    0.7806    0.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6214   -1.3674    0.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2355    0.4647    0.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6565    2.7799   -0.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3468    3.2927   -0.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6882    1.5737   -1.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8685   -4.0112   -1.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8403   -3.0466   -0.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 13 22  1  0
 22 23  1  0
 22 24  2  0
 24 10  1  0
 21 16  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
 11 42  1  0
 12 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 21 48  1  0
 23 49  1  0
 24 50  1  0
M  END


  Mrv1533004251511062D          

 24 25  0  0  0  0            999 V2000
   -5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    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  1  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 13 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 10 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0274891

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCOC1=CC=C(C(=O)C2=CC=CC=C2)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H26O3/c1-2-3-4-5-6-10-15-24-18-13-14-19(20(22)16-18)21(23)17-11-8-7-9-12-17/h7-9,11-14,16,22H,2-6,10,15H2,1H3

> <INCHI_KEY>
QUAMTGJKVDWJEQ-UHFFFAOYSA-N

> <FORMULA>
C21H26O3

> <MOLECULAR_WEIGHT>
326.436

> <EXACT_MASS>
326.188194697

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
38.96141885420119

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-benzoyl-5-(octyloxy)phenol

> <ALOGPS_LOGP>
6.12

> <JCHEM_LOGP>
6.723535940666666

> <ALOGPS_LOGS>
-5.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.06869519424402

> <JCHEM_PKA_STRONGEST_BASIC>
-4.864266724773339

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
97.35520000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.72e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzophenone 12

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0     -10.669 -12.320   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.336 -13.090   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.002 -12.320   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.668 -13.090   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.335 -12.320   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001 -13.090   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334 -13.090   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.000 -12.320   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.334 -13.090   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001 -13.090   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335 -15.400   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.335 -16.940   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668 -13.090   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.336 -13.090   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002 -15.400   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667 -15.400   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.667 -16.940   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   24                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   22                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
CONECT   22   13   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   10                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

View in JSmol

Synonyms

Value	Source
(2-Hydroxy-4-(octyloxy)phenyl)phenylmethanone	MeSH
Benzophenone-12	MeSH
Chimassorb 81	MeSH

Chemical Formula

C₂₁H₂₆O₃

Average Mass

326.4360 Da

Monoisotopic Mass

326.18819 Da

IUPAC Name

2-benzoyl-5-(octyloxy)phenol

Traditional Name

benzophenone 12

CAS Registry Number

Not Available

SMILES

CCCCCCCCOC1=CC=C(C(=O)C2=CC=CC=C2)C(O)=C1

InChI Identifier

InChI=1S/C21H26O3/c1-2-3-4-5-6-10-15-24-18-13-14-19(20(22)16-18)21(23)17-11-8-7-9-12-17/h7-9,11-14,16,22H,2-6,10,15H2,1H3

InChI Key

QUAMTGJKVDWJEQ-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
Coniogramme japonica	LOTUS Database	35616633
Pinus sibirica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzophenones

Direct Parent

Benzophenones

Alternative Parents

Substituents

Benzophenone
Diphenylmethane
Aryl-phenylketone
Aryl ketone
Phenol ether
Benzoyl
Phenoxy compound
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Vinylogous acid
Ketone
Ether
Organic oxygen compound
Organic oxide
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	6.12	ALOGPS
logP	6.72	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	7.07	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	97.36 m³·mol⁻¹	ChemAxon
Polarizability	38.96 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	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

15797

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for benzophenone 12 (NP0274891)

MOL for NP0274891 (benzophenone 12)

3D MOL for NP0274891 (benzophenone 12)

3D SDF for NP0274891 (benzophenone 12)

3D-SDF for NP0274891 (benzophenone 12)

PDB for NP0274891 (benzophenone 12)

3D PDB for NP0274891 (benzophenone 12)

SMILES for NP0274891 (benzophenone 12)

INCHI for NP0274891 (benzophenone 12)

Structure for NP0274891 (benzophenone 12)

3D Structure for NP0274891 (benzophenone 12)