1-Methoxy-4-[(E)-2-(4-methoxyphenyl)ethenyl]benzene
PubChem CID: 641296
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| Compound Synonyms | 15638-14-9, 4,4'-DIMETHOXYSTILBENE, Photoanethole, Bianisal, 4,4'-Dimethoxy-trans-stilbene, (e)-1,2-bis(4-methoxyphenyl)ethene, 4705-34-4, 4,4-Dimethoxystilbene, 1-Methoxy-4-[(E)-2-(4-methoxyphenyl)ethenyl]benzene, Bianisylidene, AME9HMB99F, p,p'-Dimethoxystilbene, Benzene, 1,1'-(1E)-1,2-ethenediylbis[4-methoxy-, CHEMBL310102, 1,2-Bis(4-methoxyphenyl)ethene, (E)-1,1'-(1,2-Ethenediyl)bis(4-methoxybenzene, 1,1'-(E)-ethene-1,2-diylbis(4-methoxybenzene), Benzene, 1,1'-(1,2-ethenediyl)bis[4-methoxy-, Photoantheole, 4,4-dimethoxy-trans-stilbene, 1-methoxy-4-[2-(4-methoxyphenyl)ethenyl]benzene, MFCD00008414, Stilbene,4'-dimethoxy-, UNII-AME9HMB99F, 5E-4,4'-dimethoxystilbene, (E)-p,p'-Dimethoxystilbene, 5E-4,4''-dimethoxystilbene, SCHEMBL699457, SCHEMBL699458, trans-4,4'-Dimethoxystilbene, Benzene, 1,1'-(1,2-ethenediyl)bis(4-methoxy-, (E)-, NSC4192, (E)-P,P-DIMETHOXYSTILBENE, DTXSID501337089, HMS3428K01, (E)-4,4-DIMETHOXYSTILBENE, NSC-4192, TRANS-4,4-DIMETHOXYSTILBENE, BDBM50145702, STK732078, AKOS001590283, 4,4'-Dimethoxy-trans-stilbene, 98%, CCG-103350, FD30124, 4,4/'-DIMETHOXY-TRANS-STILBENE, AS-67341, DB-228942, STILBENE, 4,4-DIMETHOXY-, (E)-, STILBENE, 4,4-DIMETHOXY-, TRANS-, CS-0315923, D3104, Benzene,1'-(1,2-ethenediyl)bis[4-methoxy-, 1-methoxy-4-[2-(4-methoxyphenyl)vinyl]benzene, AB-016/30007056, SR-01000391230, SR-01000391230-1, 1-methoxy-4-[(E)-2-(4-methoxyphenyl)vinyl]benzene, benzene, 1,1'-[(E)-1,2-ethenediyl]bis[4-methoxy-, 1,1-(1E)-1,2-ETHENEDIYLBIS(4-METHOXYBENZENE), 1-methoxy-4-[(1E)-2-(4-methoxyphenyl)ethenyl]benzene, 1-methoxy-4-[(E)-2-(4-methoxyphenyl)-vinyl]-benzene, Benzene, 1,1'-(1,2-ethenediyl)bis*4-methoxy-, (E)-, BENZENE, 1,1-(1E)-1,2-ETHENEDIYLBIS(4-METHOXY-, BENZENE, 1,1-(1,2-ETHENEDIYL)BIS(4-METHOXY-, (E)-, 1-METHOXY-4-[(E)-2-(4-METHOXYPHENYL)-1-ETHENYL]BENZENE, InChI=1/C16H16O2/c1-17-15-9-5-13(6-10-15)3-4-14-7-11-16(18-2)12-8-14/h3-12H,1-2H3/b4-3 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 18.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CCC2CCCCC2)CC1 |
| Np Classifier Class | Monomeric stilbenes |
| Deep Smiles | COcccccc6))/C=C/cccccc6))OC |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Stilbenes |
| Description | 4,4'-dimethoxystilbene is a member of the class of compounds known as stilbenes. Stilbenes are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. 4,4'-dimethoxystilbene is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 4,4'-dimethoxystilbene can be found in anise, which makes 4,4'-dimethoxystilbene a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | C1CCC(CCC2CCCCC2)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 220.0 |
| Database Name | fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-methoxy-4-[(E)-2-(4-methoxyphenyl)ethenyl]benzene |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H16O2 |
| Scaffold Graph Node Bond Level | C(=Cc1ccccc1)c1ccccc1 |
| Inchi Key | CAWFCZIEFIQKRV-ONEGZZNKSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 1,1'-(E)-Ethene-1,2-diylbis(4-methoxybenzene), Bianisal, Bianisylidene, Bis(4-methoxyphenyl)ethylene, p,p'-Dimethoxystilbene, Photoanethole, 4,4'- dimethoxy-trans-stilbene, 4,4'-dimethoxy-trans-stilbene, 4,4'-dimethoxystilbene, 4-4'-dimethoxy-stilbene, photoanethole |
| Esol Class | Moderately soluble |
| Functional Groups | c/C=C/c, cOC |
| Compound Name | 1-Methoxy-4-[(E)-2-(4-methoxyphenyl)ethenyl]benzene |
| Exact Mass | 240.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 240.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 240.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C16H16O2/c1-17-15-9-5-13(6-10-15)3-4-14-7-11-16(18-2)12-8-14/h3-12H,1-2H3/b4-3+ |
| Smiles | COC1=CC=C(C=C1)/C=C/C2=CC=C(C=C2)OC |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Stilbenoids |
- 1. Outgoing r'ship
FOUND_INto/from Foeniculum Vulgare (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Pimpinella Anisum (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Vitex Negundo (Plant) Rel Props:Reference:ISBN:9788172361150