2-(4-Methoxyphenethyl)chromone
PubChem CID: 185208
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| Compound Synonyms | 2-(4-Methoxyphenethyl)chromone, 92911-82-5, 2-[2-(4-methoxyphenyl)ethyl]chromen-4-one, 2-(2-(4-Methoxyphenyl)ethyl)chromone, 4H-1-Benzopyran-4-one, 2-[2-(4-methoxyphenyl)ethyl]-, CHEBI:969, 9-Hydroxyselina-4,11-dien-14-oic acid, 2-[2-(4-Methoxyphenyl)ethyl]chromone, 4H-1-Benzopyran-4-one, 2-(2-(4-methoxyphenyl)ethyl)-, Chromone, 2-[2-(4-methoxyphenyl)ethyl], 2-(4-Methoxyphenethyl)-4H-chromen-4-one, 2-[2-(4-methoxyphenyl)ethyl]-4H-chromen-4-one, 2-[2-(4-Methoxyphenyl)ethyl]-4H-1-benzopyran-4-one, 2-(2-(4-methoxyphenyl)ethyl)-4H-chromen-4-one, C08485, SCHEMBL8590733, CHEMBL4468180, DTXSID80918896, ZQBJPQZBIGVILA-UHFFFAOYSA-N, 2-(2-(4'- Methoxyphenyl)-ethyl)-chromon, Q27105386 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 35.5 |
| 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 |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC1CC(CCC2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 393.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[2-(4-methoxyphenyl)ethyl]chromen-4-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 4.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H16O3 |
| Scaffold Graph Node Bond Level | O=c1cc(CCc2ccccc2)oc2ccccc12 |
| Inchi Key | ZQBJPQZBIGVILA-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 9-hydroxyselina-4,11-dien-14-oic acid (x) |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cOC, coc |
| Compound Name | 2-(4-Methoxyphenethyl)chromone |
| Exact Mass | 280.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 280.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 280.3 |
| 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/C18H16O3/c1-20-14-9-6-13(7-10-14)8-11-15-12-17(19)16-4-2-3-5-18(16)21-15/h2-7,9-10,12H,8,11H2,1H3 |
| Smiles | COC1=CC=C(C=C1)CCC2=CC(=O)C3=CC=CC=C3O2 |
| 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 Agallocha (Plant) Rel Props:Reference:ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Aquilaria Malaccensis (Plant) Rel Props:Source_db:npass_chem_all