2-(4-Allyl-2-methoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl)-1-propanol
PubChem CID: 14015408
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| Compound Synonyms | 2-(4-Allyl-2-methoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl)-1-propanol, MEGxp0_000375, SCHEMBL15004053, CHEBI:168785, DTXSID301131663, 83414-57-7, 4-[1-hydroxy-2-(2-methoxy-4-prop-2-enylphenoxy)propyl]-2-methoxyphenol, 4-{1-hydroxy-2-[2-methoxy-4-(prop-2-en-1-yl)phenoxy]propyl}-2-methoxyphenol, 4-Hydroxy-3-methoxy-I+/--[1-[2-methoxy-4-(2-propen-1-yl)phenoxy]ethyl]benzenemethanol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 68.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CCCC2CCCCC2)CC1 |
| Np Classifier Class | Neolignans |
| Deep Smiles | C=CCcccccc6)OC)))OCCcccccc6)OC)))O)))))O))C |
| Heavy Atom Count | 25.0 |
| Scaffold Graph Node Level | C1CCC(CCOC2CCCCC2)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 402.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[1-hydroxy-2-(2-methoxy-4-prop-2-enylphenoxy)propyl]-2-methoxyphenol |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 3.8 |
| Superclass | Lignans, neolignans and related compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H24O5 |
| Scaffold Graph Node Bond Level | c1ccc(CCOc2ccccc2)cc1 |
| Inchi Key | PDALBPBLFWHDRD-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | 2-(4-allyl-2-methoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl)- 1-propanol |
| Esol Class | Moderately soluble |
| Functional Groups | C=CC, CO, cO, cOC |
| Compound Name | 2-(4-Allyl-2-methoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl)-1-propanol |
| Kingdom | Organic compounds |
| Exact Mass | 344.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 344.4 |
| 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/C20H24O5/c1-5-6-14-7-10-17(19(11-14)24-4)25-13(2)20(22)15-8-9-16(21)18(12-15)23-3/h5,7-13,20-22H,1,6H2,2-4H3 |
| Smiles | CC(C(C1=CC(=C(C=C1)O)OC)O)OC2=C(C=C(C=C2)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:9770972795006