3',4',5'-Trimethoxyacetophenone
PubChem CID: 14345
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| Compound Synonyms | 3',4',5'-Trimethoxyacetophenone, 1136-86-3, 1-(3,4,5-TRIMETHOXYPHENYL)ETHANONE, 3,4,5-Trimethoxyacetophenone, Ethanone, 1-(3,4,5-trimethoxyphenyl)-, 1-(3,4,5-trimethoxyphenyl)ethan-1-one, MFCD00008738, (3,4,5-Trimethoxy)acetophenone, EINECS 214-501-9, NSC 30099, NSC-30099, 35KU75558G, CHEBI:86547, DTXSID30150481, Acetophenone, 3',4',5'-trimethoxy, ZINC00057170, bmse010088, (3,5-Trimethoxy)acetophenone, SCHEMBL290542, CHEMBL5280750, DTXCID6072972, UNII-35KU75558G, BDBM81968, NSC30099, 3,4,5-Trimethoxy-1-acetyl benzene, BBL034657, STL415950, AKOS000119391, 3'',4'',5''-Trimethoxyacetophenone, FT69925, TMA,3,4,5-, 1-(3,4,5-Trimethoxyphenyl)ethanone #, 3',4',5'-TMA, 3',4',5'-Trimethoxyacetophenone, 98%, AC-23726, AS-48162, SY049790, CAS_1136-86-3, DB-022819, CS-0075988, NS00023694, T0898, EN300-17124, Ethanone, 1-(3,4,5-trimethoxyphenyl)-(9CI), F19548, SR-01000039809, SR-01000039809-1, Q27159233, Z56889007, F0850-6776, 214-501-9, 3 inverted exclamation mark ,4 inverted exclamation mark ,5 inverted exclamation mark -Trimethoxyacetophenone |
|---|---|
| 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 | COcccccc6OC)))OC))))C=O)C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 203.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(3,4,5-trimethoxyphenyl)ethanone |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H14O4 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | VUGQIIQFXCXZJU-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 3,4,5-trimethoxyacetophenone |
| Esol Class | Soluble |
| Functional Groups | cC(C)=O, cOC |
| Compound Name | 3',4',5'-Trimethoxyacetophenone |
| Exact Mass | 210.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 210.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 210.23 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C11H14O4/c1-7(12)8-5-9(13-2)11(15-4)10(6-8)14-3/h5-6H,1-4H3 |
| Smiles | CC(=O)C1=CC(=C(C(=C1)OC)OC)OC |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Atropa Belladonna (Plant) Rel Props:Reference:https://doi.org/10.1093/database/bav075