2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4-dimethoxyphenyl)-1-propanol
PubChem CID: 71437670
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| Compound Synonyms | 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4-dimethoxyphenyl)-1-propanol, 41535-92-6, 1-(3,4-dimethoxyphenyl)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)propan-1-ol, alpha-[1-[2,6-Dimethoxy-4-(2-propenyl)phenoxy]ethyl]-4-hydroxy-3-methoxybenzenemethanol, CHEBI:175945, IQBXVNSNERBTIG-UHFFFAOYSA-N, DTXSID501133639, 1-(3,4-dimethoxyphenyl)-2-(4-allyl-2,6-dimethoxyphenoxy)propan-1-ol, (1S,2R)-2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4-dimethoxyphenyl)propan-1-ol, 2-[2,6-DIMETHOXY-4-(PROP-2-EN-1-YL)PHENOXY]-1-(3,4-DIMETHOXYPHENYL)PROPAN-1-OL, I+/--[1-[2,6-Dimethoxy-4-(2-propen-1-yl)phenoxy]ethyl]-3,4-dimethoxybenzenemethanol, Benzenemethanol, .alpha.-[(1R)-1-[2,6-dimethoxy-4-(2-propen-1-yl)phenoxy]ethyl]-4-hydroxy-3-methoxy-, (.alpha.S)-, Benzenemethanol, .alpha.-[(1R)-1-[2,6-dimethoxy-4-(2-propenyl)phenoxy]ethyl]-4-hydroxy-3-methoxy-, (.alpha.S)-, Benzenemethanol, .alpha.-[1-[2,6-dimethoxy-4-(2-propenyl)phenoxy]ethyl]-4-hydroxy-3-methoxy-, [R-(R*,S*)]- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CCCC2CCCCC2)CC1 |
| Np Classifier Class | Neolignans |
| Deep Smiles | C=CCcccOC))ccc6)OC)))OCCcccccc6)OC)))OC))))))O))C |
| Heavy Atom Count | 28.0 |
| Scaffold Graph Node Level | C1CCC(CCOC2CCCCC2)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 444.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(3,4-dimethoxyphenyl)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)propan-1-ol |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 4.1 |
| Superclass | Lignans, neolignans and related compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C22H28O6 |
| Scaffold Graph Node Bond Level | c1ccc(CCOc2ccccc2)cc1 |
| Inchi Key | IQBXVNSNERBTIG-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 10.0 |
| State | Solid |
| Synonyms | 1-(3,4-dimethoxyphenyl)-2-(4-allyl-2,6-dimethoxyphenoxy)-propan-1-ol |
| Esol Class | Moderately soluble |
| Functional Groups | C=CC, CO, cOC |
| Compound Name | 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4-dimethoxyphenyl)-1-propanol |
| Kingdom | Organic compounds |
| Exact Mass | 388.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 388.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 388.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H28O6/c1-7-8-15-11-19(26-5)22(20(12-15)27-6)28-14(2)21(23)16-9-10-17(24-3)18(13-16)25-4/h7,9-14,21,23H,1,8H2,2-6H3 |
| Smiles | CC(C(C1=CC(=C(C=C1)OC)OC)O)OC2=C(C=C(C=C2OC)CC=C)OC |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Lignans, neolignans and related compounds |
| Np Classifier Superclass | Lignans |
- 1. Outgoing r'ship
FOUND_INto/from Myristica Fragrans (Plant) Rel Props:Reference:ISBN:9788172363130