Structure of Diphenan (C14H13NO2)
Identification of Diphenan Chemical Compound
|Molecular Weight||227.25852 g/mol|
|IUPAC Name||(4-benzylphenyl) carbamate|
Chemical Structure Description
A chemical structure of a molecule includes the arrangement of atoms and the chemical bonds that hold the atoms together. The Diphenan molecule contains a total of 31 bond(s) There are 18 non-H bond(s), 13 multiple bond(s), 4 rotatable bond(s), 1 double bond(s), 12 aromatic bond(s), 2 six-membered ring(s) and 1 (thio-) carbamate(s) (aromatic).
Images of the chemical structure of Diphenan are given below:
The 2D chemical structure image of Diphenan is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of Diphenan are implied to be located at the corner(s) and hydrogen atoms attached to carbon atoms are not indicated – each carbon atom is considered to be associated with enough hydrogen atoms to provide the carbon atom with four bonds.
The 3D chemical structure image of Diphenan is based on the ball-and-stick model which displays both the three-dimensional position of the atoms and the bonds between them. The radius of the spheres is therefore smaller than the rod lengths in order to provide a clearer view of the atoms and bonds throughout the chemical structure model of Diphenan.
An Interactive 3-dimensional (3D) Visualization of Diphenan
For a better understanding of the chemical structure, an interactive 3D visualization of Diphenan is provided here.
The Diphenan molecule shown in the visualization screen can be rotated interactively by keep clicking and moving the mouse button. Mouse wheel zoom is available as well – the size of the Diphenan molecule can be increased or decreased by scrolling the mouse wheel.
The information of the atoms, bonds, connectivity and coordinates included in the chemical structure of Diphenan can easily be identified by this visualization. By right-clicking the visualization screen, various other options are available including the visualization of van der Waals surface and exporting to a image file.
More Properties of Diphenan
For physicochemical, thermodynamic, transport, spectra, and other property data & information, the followings are available from “Mol-Instincts”, a chemical database based on quantum mechanics:
- Absolute Entropy of Ideal Gas
- Acentric Factor
- Critical Compressibility Factor
- Critical Pressure
- Critical Temperature
- Critical Volume
- Dipole Moment
- Enthalpy of Formation
- Enthalpy of Fusion
- Gibbs Energy of Formation
- Liquid Molar Volume
- Enthalpy of Combustion
- Normal Boiling Point
- Radius of Gyration
- Refractive Index
- Solubility Parameter
- Standard State Absolute Entropy
- Standard State Enthalpy of Formation
- Standard State Gibbs Energy of Formation
- Van Der Waals Area
- Van Der Waals Reduced Volume
- Magnetic Susceptibility
- Ionization Potential
- Electron affinity
- Flash Point
- Lower Flammability Limit Temperature
- Lower Flammability Limit Volume Percent
- Upper Flammability Limit Temperature
- Upper Flammability Limit Volume Percent
- Liquid Density
- Heat of Vaporization at 298.15K
- Heat of Vaporization at Normal Boiling Point
- LogP (Octanol-Water Partition Coefficient)
- LogS (Water Solubility)
- Number of Acceptor Atoms for H-bonds
- Number of Donor Atoms for H-bonds
- Ghose-Crippen Molar Refractivity
- Ghose-Crippen Octanol-Water Partition Coefficient (logP)
- Moriguchi Octanol-Water Partition Coefficient (logP)
- Lipinski Alert Index
- Activity Score for GPCR Ligands
- Activity Score for Ion Channel Modulators
- Activity Score for Kinase Inhibitors
- Quantum Mechanical Analysis
Additional Information for Identifying Diphenan Molecule
SMILES (Simplified Molecular-Input Line-Entry System) string of Diphenan
The SMILES string of Diphenan is NC(=O)Oc2ccc(Cc1ccccc1)cc2, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the Diphenan.
The structure data file (SDF/MOL File) of Diphenan is available for download in the SDF page of Diphenan, which provides the information about the atoms, bonds, connectivity and coordinates of Diphenan. The Diphenan structure data file can be imported to most of the cheminformatics software systems and applications.
The molecular formula of Diphenan is available in chemical formula page of Diphenan, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.
The molecular weight of Diphenan is available in molecular weight page of Diphenan, which is calculated as the sum of the atomic weights of each constituent element multiplied by the number of atoms of that element in the molecular formula.
Other names (synonyms) or registry numbers of Diphenan
The Diphenan compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of Diphenan including the various registry numbers, if available:
- p-Cresol, .alpha.-phenyl-, carbamate
- alpha-Phenyl-p-cresol carbamate
- p-Cresol, carbamate
- Phenol, carbamate
- Diphenan [INN:DCF]
- Carbamic acid, .alpha.-phenyl-p-tolyl ester
- p-Hydroxydiphenylmethane carbamic acid ester
- .alpha.-Phenyl-p-cresol carbamate
- Phenol, 4-(phenylmethyl)-, carbamate
- p-Cresol, alpha-phenyl-, carbamate
- 4-Benzylphenyl carbamate
- Diphenan, pharmaceutical
- 4-(Phenylmethyl)phenol carbamate
- Parabencilfenol [Spanish]
- Diphenan (pharmaceutical)
- Diphenanum [INN-Latin]
- Diphenane [INN-French]
- Difenano [INN-Spanish]
- p-Benzylphenyl carbamate
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Diphenan Identification Summary Frequently Asked Questions (FAQs)
|What’s the chemical formula of Diphenan?|
|How many atoms and what are the elements included the Diphenan molecule?|
|30 atom(s) - 13 Hydrogen atom(s), 14 Carbon atom(s), 1 Nitrogen atom(s) and 2 Oxygen atom(s)|
|How many chemical bonds and what kind of bonds are included the Diphenan structure?|
|31 bond(s) - 18 non-H bond(s), 13 multiple bond(s), 4 rotatable bond(s), 1 double bond(s), 12 aromatic bond(s), 2 six-membered ring(s) and 1 (thio-) carbamate(s) (aromatic)|
|What’s the Diphenan’s molecular weight?|
|What’s the SMILES code of Diphenan?|
|What’s the InChI string of Diphenan?|
|What’s the InChIKey code of Diphenan?|