NP-MRD: Showing NP-Card for 2-(4-hydroxyphenyl)naphthalene-1-carbonyl 2-(4-hydroxyphenyl)naphthalene-1-carboxylate (NP0200165)

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Record Information

Version

2.0

Created at

2022-09-04 18:57:02 UTC

Updated at

2022-09-04 18:57:02 UTC

NP-MRD ID

NP0200165

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-(4-hydroxyphenyl)naphthalene-1-carbonyl 2-(4-hydroxyphenyl)naphthalene-1-carboxylate

Description

2-(4-Hydroxyphenyl)naphthalene-1-carbonyl 2-(4-hydroxyphenyl)naphthalene-1-carboxylate belongs to the class of organic compounds known as phenylnaphthalenes. Phenylnaphthalenes are compounds containing a phenylnaphthalene skeleton, which consists of a naphthalene bound to a phenyl group. 2-(4-hydroxyphenyl)naphthalene-1-carbonyl 2-(4-hydroxyphenyl)naphthalene-1-carboxylate is found in Musa paradisiaca. Based on a literature review very few articles have been published on 2-(4-hydroxyphenyl)naphthalene-1-carbonyl 2-(4-hydroxyphenyl)naphthalene-1-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042220572D          

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M  END

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M  END


  Mrv1652309042220572D          

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 38 39  1  0  0  0  0
 23 39  2  0  0  0  0
 34 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0200165

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC=C(C=C1)C1=CC=C2C=CC=CC2=C1C(=O)OC(=O)C1=C2C=CC=CC2=CC=C1C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H22O5/c35-25-15-9-23(10-16-25)29-19-13-21-5-1-3-7-27(21)31(29)33(37)39-34(38)32-28-8-4-2-6-22(28)14-20-30(32)24-11-17-26(36)18-12-24/h1-20,35-36H

> <INCHI_KEY>
XBOYRYVAZNRERX-UHFFFAOYSA-N

> <FORMULA>
C34H22O5

> <MOLECULAR_WEIGHT>
510.545

> <EXACT_MASS>
510.146723808

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
54.42247013710696

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4-hydroxyphenyl)naphthalene-1-carbonyl 2-(4-hydroxyphenyl)naphthalene-1-carboxylate

> <JCHEM_LOGP>
8.462103052333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.972984740761719

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.370924749417021

> <JCHEM_PKA_STRONGEST_BASIC>
-5.493392670438429

> <JCHEM_POLAR_SURFACE_AREA>
83.83000000000001

> <JCHEM_REFRACTIVITY>
150.55759999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-hydroxyphenyl)naphthalene-1-carbonyl 2-(4-hydroxyphenyl)naphthalene-1-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.000 -12.320   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   23                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   22                                                  
CONECT    7    6    8   15                                                  
CONECT    8    7    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13    8                                                       
CONECT   15    7   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21    6   17                                                  
CONECT   23    2   24   39                                                  
CONECT   24   23   25   32                                                  
CONECT   25   24   26   31                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   25                                                       
CONECT   32   24   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   23   34                                                  
MASTER        0    0    0    0    0    0    0    0   39    0   88    0
END

View in JSmol

Synonyms

Value	Source
2-(4-Hydroxyphenyl)naphthalene-1-carbonyl 2-(4-hydroxyphenyl)naphthalene-1-carboxylic acid	Generator

Chemical Formula

C₃₄H₂₂O₅

Average Mass

510.5450 Da

Monoisotopic Mass

510.14672 Da

IUPAC Name

2-(4-hydroxyphenyl)naphthalene-1-carbonyl 2-(4-hydroxyphenyl)naphthalene-1-carboxylate

Traditional Name

2-(4-hydroxyphenyl)naphthalene-1-carbonyl 2-(4-hydroxyphenyl)naphthalene-1-carboxylate

CAS Registry Number

Not Available

SMILES

OC1=CC=C(C=C1)C1=CC=C2C=CC=CC2=C1C(=O)OC(=O)C1=C2C=CC=CC2=CC=C1C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C34H22O5/c35-25-15-9-23(10-16-25)29-19-13-21-5-1-3-7-27(21)31(29)33(37)39-34(38)32-28-8-4-2-6-22(28)14-20-30(32)24-11-17-26(36)18-12-24/h1-20,35-36H

InChI Key

XBOYRYVAZNRERX-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
Musa paradisiaca	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylnaphthalenes. Phenylnaphthalenes are compounds containing a phenylnaphthalene skeleton, which consists of a naphthalene bound to a phenyl group.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Phenylnaphthalene
1-naphthalenecarboxylic acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Carboxylic acid anhydride
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	8.46	ChemAxon
pKa (Strongest Acidic)	9.37	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	150.56 m³·mol⁻¹	ChemAxon
Polarizability	54.42 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

129847944

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-(4-hydroxyphenyl)naphthalene-1-carbonyl 2-(4-hydroxyphenyl)naphthalene-1-carboxylate (NP0200165)

MOL for NP0200165 (2-(4-hydroxyphenyl)naphthalene-1-carbonyl 2-(4-hydroxyphenyl)naphthalene-1-carboxylate)

3D MOL for NP0200165 (2-(4-hydroxyphenyl)naphthalene-1-carbonyl 2-(4-hydroxyphenyl)naphthalene-1-carboxylate)

3D SDF for NP0200165 (2-(4-hydroxyphenyl)naphthalene-1-carbonyl 2-(4-hydroxyphenyl)naphthalene-1-carboxylate)

3D-SDF for NP0200165 (2-(4-hydroxyphenyl)naphthalene-1-carbonyl 2-(4-hydroxyphenyl)naphthalene-1-carboxylate)

PDB for NP0200165 (2-(4-hydroxyphenyl)naphthalene-1-carbonyl 2-(4-hydroxyphenyl)naphthalene-1-carboxylate)

3D PDB for NP0200165 (2-(4-hydroxyphenyl)naphthalene-1-carbonyl 2-(4-hydroxyphenyl)naphthalene-1-carboxylate)

SMILES for NP0200165 (2-(4-hydroxyphenyl)naphthalene-1-carbonyl 2-(4-hydroxyphenyl)naphthalene-1-carboxylate)

INCHI for NP0200165 (2-(4-hydroxyphenyl)naphthalene-1-carbonyl 2-(4-hydroxyphenyl)naphthalene-1-carboxylate)

Structure for NP0200165 (2-(4-hydroxyphenyl)naphthalene-1-carbonyl 2-(4-hydroxyphenyl)naphthalene-1-carboxylate)

3D Structure for NP0200165 (2-(4-hydroxyphenyl)naphthalene-1-carbonyl 2-(4-hydroxyphenyl)naphthalene-1-carboxylate)