3-(3,4-dimethoxyphenyl)-4-[(E)-3,4-dimethoxystyryl]cyclohex-1-ene
PubChem CID: 70698133
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| Compound Synonyms | 3-(3,4-dimethoxyphenyl)-4-[(E)-3,4-dimethoxystyryl]cyclohex-1-ene, 1332290-68-2, SCHEMBL16982124, CHEBI:69295, Q27137636, (e)-3-(3,4-dimethoxyphenyl)-4-[(e)-3,4-dimethoxystyryl]cyclohex-1-ene |
|---|---|
| Topological Polar Surface Area | 36.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 517.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[(E)-2-[2-(3,4-dimethoxyphenyl)cyclohex-3-en-1-yl]ethenyl]-1,2-dimethoxybenzene |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 5.7 |
| Is Pains | False |
| Molecular Formula | C24H28O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PHLVYOUORNHOLU-PKNBQFBNSA-N |
| Fcsp3 | 0.3333333333333333 |
| Rotatable Bond Count | 7.0 |
| Compound Name | 3-(3,4-dimethoxyphenyl)-4-[(E)-3,4-dimethoxystyryl]cyclohex-1-ene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 380.199 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 380.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 380.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.613643657142858 |
| Inchi | InChI=1S/C24H28O4/c1-25-21-13-10-17(15-23(21)27-3)9-11-18-7-5-6-8-20(18)19-12-14-22(26-2)24(16-19)28-4/h6,8-16,18,20H,5,7H2,1-4H3/b11-9+ |
| Smiles | COC1=C(C=C(C=C1)/C=C/C2CCC=CC2C3=CC(=C(C=C3)OC)OC)OC |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zingiber Montanum (Plant) Rel Props:Source_db:cmaup_ingredients