1,3-Bis(4-cyanophenyl)propane
PubChem CID: 70872
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| Compound Synonyms | 1156-51-0, 2,2-Bis-(4-cyanatophenyl)propane, 2,2-Bis(4-cyanatophenyl)propane, 4,4'-(Propane-2,2-diyl)bis(cyanatobenzene), Bisphenol A cyanate ester, 1,3-Bis(4-cyanophenyl)propane, [4-[2-(4-cyanatophenyl)propan-2-yl]phenyl] cyanate, NSC646242, EINECS 214-590-4, MFCD00037423, DTXSID60893753, 2,2-bis(4-cyanatophenyl)propane (BCP), 4-{2-[4-(cyanooxy)phenyl]propan-2-yl}phenyl cyanate, 4,4'-Isopropylidenediphenyl dicyanate, 1-cyanato-4-[2-(4-cyanatophenyl)propan-2-yl]benzene, 4,4'-Isopropylidenebis(cyanatobenzene), Cyanic acid, (1-methylethylidene)di-4,1-phenylene ester, NCIMech_000638, SCHEMBL25961, CHEMBL2005240, [4-[1-(4-cyanatophenyl)-1-methyl-ethyl]phenyl] cyanate, DTXCID801323778, 2,2-bis(4-cyanato phenyl)propane, 2,2-bis-(4-cyanatophenyl)-propane, 2,2-Bis[4'-cyanooxyphenyl]propane, CCG-35977, propane, 2,2-bis(4-cyanatophenyl)-, AKOS015855205, CS-W012294, FB33798, NSC-646242, AS-15432, NCI60_015972, SY050544, 2,2-Propanediyldi-4,1-phenylene dicyanate, B1251, NS00045472, I10051, A817989, 4-(1-(4-(Cyanooxy)phenyl)-1-methylethyl)phenyl cyanate, cyanic acid [4-[2-(4-cyanatophenyl)propan-2-yl]phenyl] ester, Cyanic acid, C,C'-((1-methylethylidene)di-4,1-phenylene) ester, 2,2-Propanediyldi-4,1-phenylenedicyanate, 4-(1-(4-(Cyanooxy)phenyl)-1-methylethyl)phenylcyanate, 310-196-2 |
|---|---|
| Topological Polar Surface Area | 66.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Description | Citflavanone is a member of the class of 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. Citflavanone is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Citflavanone can be found in sweet orange, which makes citflavanone a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 386.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [4-[2-(4-cyanatophenyl)propan-2-yl]phenyl] cyanate |
| Nih Violation | False |
| Class | Benzene and substituted derivatives |
| Xlogp | 4.1 |
| Superclass | Benzenoids |
| Is Pains | False |
| Subclass | Diphenylmethanes |
| Molecular Formula | C17H14N2O2 |
| Inchi Key | AHZMUXQJTGRNHT-UHFFFAOYSA-N |
| Rotatable Bond Count | 4.0 |
| Synonyms | 1,3-Bis(4-cyanophenyl)propane, 2,2-Bis-(4-cyanatophenyl)propane, 4-(1-(4-(Cyanooxy)phenyl)-1-methylethyl)phenyl cyanate, AmbsicPOD_02/0239, Citflavanone, Cyanic acid, (1-methylethylidene)di-4,1-phenylene ester, 4-{2-[4-(cyanooxy)phenyl]propan-2-yl}phenyl cyanic acid |
| Compound Name | 1,3-Bis(4-cyanophenyl)propane |
| Kingdom | Organic compounds |
| Exact Mass | 278.106 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 278.106 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 278.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Inchi | InChI=1S/C17H14N2O2/c1-17(2,13-3-7-15(8-4-13)20-11-18)14-5-9-16(10-6-14)21-12-19/h3-10H,1-2H3 |
| Smiles | CC(C)(C1=CC=C(C=C1)OC#N)C2=CC=C(C=C2)OC#N |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Diphenylmethanes |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all