2,4,5-Trimethoxy cinnamaldehyde
PubChem CID: 9813266
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| Compound Synonyms | (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enal, 99217-06-8, 2,4,5-trimethoxy cinnamaldehyde, 3-(2,4,5-Trimethoxyphenyl)acrylaldehyde, trimethoxycinnamaldehyde, 3-(2,4,5-TRIMETHOXYPHENYL)PROP-2-ENAL, (E)-3-(2,4,5-trimethoxyphenyl)acrylaldehyde, 2,4,5-Trimethoxyzimtaldehyd, SCHEMBL975613, SCHEMBL975614, CHEMBL2299416, trans-2,4,5-trimethoxycinnamaldehyde, CS-0349878, EN300-1833902 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 44.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | O=C/C=C/cccOC))ccc6OC))))OC |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Cinnamaldehydes |
| Scaffold Graph Node Level | C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 239.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enal |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H14O4 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | DNAVOCNYHNNEQI-SNAWJCMRSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | 2,4,5-trimethoxycinnamaldehyde |
| Esol Class | Soluble |
| Functional Groups | c/C=C/C=O, cOC |
| Compound Name | 2,4,5-Trimethoxy cinnamaldehyde |
| Exact Mass | 222.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 222.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 222.24 |
| 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/C12H14O4/c1-14-10-8-12(16-3)11(15-2)7-9(10)5-4-6-13/h4-8H,1-3H3/b5-4+ |
| Smiles | COC1=CC(=C(C=C1/C=C/C=O)OC)OC |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Caesulia Axillaris (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042084