NP-MRD: Showing NP-Card for 2,2-Bis[4-(2,3-epoxypropoxy)phenyl]propane (NP0336800)

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Record Information

Version

2.0

Created at

2024-09-11 07:52:35 UTC

Updated at

2024-09-11 07:52:35 UTC

NP-MRD ID

NP0336800

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,2-Bis[4-(2,3-epoxypropoxy)phenyl]propane

Description

2,2-Bis[4-(2,3-epoxypropoxy)phenyl]propane belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. Based on a literature review very few articles have been published on 2,2-Bis[4-(2,3-epoxypropoxy)phenyl]propane.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262310242D          

 25 28  0  0  0  0            999 V2000
   -5.3033    8.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9533    8.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8427    6.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4138    6.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4138    9.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8427    9.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8427    6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4138    6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4138   10.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8427   10.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4138    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8427   11.8520    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
   -7.2552   13.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1283    7.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1283    8.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1283    5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1283   10.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4138    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8427   12.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1283    8.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1283    4.8395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1283   11.4395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8263    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   13.3914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 15  3  2  0  0  0  0
 15  4  1  0  0  0  0
 16  5  2  0  0  0  0
 16  6  1  0  0  0  0
 17  7  2  0  0  0  0
 17  8  1  0  0  0  0
 18  9  2  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 19 13  1  0  0  0  0
 20 12  1  0  0  0  0
 20 14  1  0  0  0  0
 21  1  1  0  0  0  0
 21  2  1  0  0  0  0
 21 15  1  0  0  0  0
 21 16  1  0  0  0  0
 22 11  1  0  0  0  0
 22 17  1  0  0  0  0
 23 12  1  0  0  0  0
 23 18  1  0  0  0  0
 24 13  1  0  0  0  0
 24 19  1  0  0  0  0
 25 14  1  0  0  0  0
 25 20  1  0  0  0  0
M  END


  Mrv2104 05262310242D          

 25 28  0  0  0  0            999 V2000
   -5.3033    8.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9533    8.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8427    6.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4138    6.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4138    9.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8427    9.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8427    6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4138    6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4138   10.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8427   10.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4138    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8427   11.8520    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
   -7.2552   13.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1283    7.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1283    8.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1283    5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1283   10.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4138    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8427   12.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1283    8.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1283    4.8395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1283   11.4395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8263    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   13.3914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 15  3  2  0  0  0  0
 15  4  1  0  0  0  0
 16  5  2  0  0  0  0
 16  6  1  0  0  0  0
 17  7  2  0  0  0  0
 17  8  1  0  0  0  0
 18  9  2  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 19 13  1  0  0  0  0
 20 12  1  0  0  0  0
 20 14  1  0  0  0  0
 21  1  1  0  0  0  0
 21  2  1  0  0  0  0
 21 15  1  0  0  0  0
 21 16  1  0  0  0  0
 22 11  1  0  0  0  0
 22 17  1  0  0  0  0
 23 12  1  0  0  0  0
 23 18  1  0  0  0  0
 24 13  1  0  0  0  0
 24 19  1  0  0  0  0
 25 14  1  0  0  0  0
 25 20  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336800

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)(C1=CC=C(OCC2CO2)C=C1)C1=CC=C(OCC2CO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1/C21H24O4/c1-21(2,15-3-7-17(8-4-15)22-11-19-13-24-19)16-5-9-18(10-6-16)23-12-20-14-25-20/h3-10,19-20H,11-14H2,1-2H3

> <INCHI_KEY>
LCFVJGUPQDGYKZ-UHFFFAOYNA-N

> <FORMULA>
C21H24O4

> <MOLECULAR_WEIGHT>
340.419

> <EXACT_MASS>
340.167459253

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
38.440350272493

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[4-(2-{4-[(oxiran-2-yl)methoxy]phenyl}propan-2-yl)phenoxy]methyl}oxirane

> <JCHEM_LOGP>
4.019296764666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8076561745021844

> <JCHEM_POLAR_SURFACE_AREA>
43.52

> <JCHEM_REFRACTIVITY>
105.72910000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
bisphenol A diglycidyl ether

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      -9.899  15.194   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -12.979  15.194   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -12.773  12.884   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.106  12.884   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.106  17.504   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -12.773  17.504   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -12.773  11.344   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -10.106  11.344   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -10.106  19.044   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -12.773  19.044   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -10.106   8.264   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -12.773  22.124   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -9.336   5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -13.543  24.997   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -11.439  13.654   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -11.439  16.734   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -11.439  10.574   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -11.439  19.814   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -10.106   6.724   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -12.773  23.664   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -11.439  15.194   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0     -11.439   9.034   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0     -11.439  21.354   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0     -10.876   5.390   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0     -12.003  24.997   0.000  0.00  0.00           O+0
CONECT    1   21                                                            
CONECT    2   21                                                            
CONECT    3    7   15                                                       
CONECT    4    8   15                                                       
CONECT    5    9   16                                                       
CONECT    6   10   16                                                       
CONECT    7    3   17                                                       
CONECT    8    4   17                                                       
CONECT    9    5   18                                                       
CONECT   10    6   18                                                       
CONECT   11   19   22                                                       
CONECT   12   20   23                                                       
CONECT   13   19   24                                                       
CONECT   14   20   25                                                       
CONECT   15    3    4   21                                                  
CONECT   16    5    6   21                                                  
CONECT   17    7    8   22                                                  
CONECT   18    9   10   23                                                  
CONECT   19   11   13   24                                                  
CONECT   20   12   14   25                                                  
CONECT   21    1    2   15   16                                             
CONECT   22   11   17                                                       
CONECT   23   12   18                                                       
CONECT   24   13   19                                                       
CONECT   25   14   20                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   56    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₄O₄

Average Mass

340.4190 Da

Monoisotopic Mass

340.16746 Da

IUPAC Name

2-{[4-(2-{4-[(oxiran-2-yl)methoxy]phenyl}propan-2-yl)phenoxy]methyl}oxirane

Traditional Name

bisphenol A diglycidyl ether

CAS Registry Number

Not Available

SMILES

CC(C)(C1=CC=C(OCC2CO2)C=C1)C1=CC=C(OCC2CO2)C=C1

InChI Identifier

InChI=1/C21H24O4/c1-21(2,15-3-7-17(8-4-15)22-11-19-13-24-19)16-5-9-18(10-6-16)23-12-20-14-25-20/h3-10,19-20H,11-14H2,1-2H3

InChI Key

LCFVJGUPQDGYKZ-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
Phenylpropane
Phenoxy compound
Phenol ether
Alkyl aryl ether
Oxacycle
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

diarylmethane (CHEBI:34578 )

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	4.02	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	43.52 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	105.73 m³·mol⁻¹	ChemAxon
Polarizability	38.44 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 2,2-Bis[4-(2,3-epoxypropoxy)phenyl]propane (NP0336800)

MOL for NP0336800 (2,2-Bis[4-(2,3-epoxypropoxy)phenyl]propane)

3D MOL for NP0336800 (2,2-Bis[4-(2,3-epoxypropoxy)phenyl]propane)

3D SDF for NP0336800 (2,2-Bis[4-(2,3-epoxypropoxy)phenyl]propane)

3D-SDF for NP0336800 (2,2-Bis[4-(2,3-epoxypropoxy)phenyl]propane)

PDB for NP0336800 (2,2-Bis[4-(2,3-epoxypropoxy)phenyl]propane)

3D PDB for NP0336800 (2,2-Bis[4-(2,3-epoxypropoxy)phenyl]propane)

SMILES for NP0336800 (2,2-Bis[4-(2,3-epoxypropoxy)phenyl]propane)

INCHI for NP0336800 (2,2-Bis[4-(2,3-epoxypropoxy)phenyl]propane)

Structure for NP0336800 (2,2-Bis[4-(2,3-epoxypropoxy)phenyl]propane)

3D Structure for NP0336800 (2,2-Bis[4-(2,3-epoxypropoxy)phenyl]propane)