6,7-Dimethoxy-2-(2-(4-methoxyphenyl)ethyl)chromone
PubChem CID: 195226
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| Compound Synonyms | 117596-92-6, 6,7-Dimethoxy-2-(2-(4-methoxyphenyl)ethyl)chromone, DMPEC, 6,7-dimethoxy-2-[2-(4-methoxyphenyl)ethyl]chromen-4-one, NF-, EB-IN-13, DTXSID10151830, 4H-1-Benzopyran-4-one,6,7-dimethoxy-2-[2-(4-methoxyphenyl)ethyl]-, 6,7-Dimethoxy-2-(4-methoxyphenethyl)-4H-chromen-4-one, 6,7-dimethoxy-2-[2-(4-methoxyphenyl)ethyl]-4H-chromen-4-one, 6,7-Dimethoxy-2-[2-(4'-methoxyphenyl)ethyl]chromone, CHEMBL5178145, DTXCID7074321, WYSWREVQEJRZIQ-UHFFFAOYSA-N, HY-N12283, CS-0897288, 4H-1-Benzopyran-4-one, 6,7-dimethoxy-2-[2-(4-methoxyphenyl)ethyl]- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 54.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(CCC2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Chromones |
| Deep Smiles | COcccccc6))CCccc=O)cco6)cccc6)OC)))OC |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC1CC(CCC2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 480.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6,7-dimethoxy-2-[2-(4-methoxyphenyl)ethyl]chromen-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H20O5 |
| Scaffold Graph Node Bond Level | O=c1cc(CCc2ccccc2)oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WYSWREVQEJRZIQ-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.25 |
| Logs | -5.046 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.331 |
| Synonyms | 6,7-dimethoxy-2-[2-(4-methoxyphenyl)ethyl] chromone |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cOC, coc |
| Compound Name | 6,7-Dimethoxy-2-(2-(4-methoxyphenyl)ethyl)chromone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 340.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 340.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 340.4 |
| 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 |
| Esol | -3.848625000000001 |
| Inchi | InChI=1S/C20H20O5/c1-22-14-7-4-13(5-8-14)6-9-15-10-17(21)16-11-19(23-2)20(24-3)12-18(16)25-15/h4-5,7-8,10-12H,6,9H2,1-3H3 |
| Smiles | COC1=CC=C(C=C1)CCC2=CC(=O)C3=CC(=C(C=C3O2)OC)OC |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Chromanes |
- 1. Outgoing r'ship
FOUND_INto/from Aquilaria Malaccensis (Plant) Rel Props:Reference:ISBN:9788172360818 - 2. Outgoing r'ship
FOUND_INto/from Aquilaria Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all