(Z)-3-methoxy-1,3-diphenylprop-2-en-1-one
PubChem CID: 12634404
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| Compound Synonyms | ss-Methoxychalkon, SCHEMBL14852715, RVQNURJXQZPKEH-VBKFSLOCSA-, (Z)-3-methoxy-1,3-diphenylprop-2-en-1-one, (2Z)-3-methoxy-1,3-diphenyl-2-propen-1-one, InChI=1/C16H14O2/c1-18-16(14-10-6-3-7-11-14)12-15(17)13-8-4-2-5-9-13/h2-12H,1H3/b16-12- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CCCCC1)C1CCCCC1 |
| Np Classifier Class | Chalcones |
| Deep Smiles | CO/C=CC=O)cccccc6))))))))/cccccc6 |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Linear 1,3-diarylpropanoids |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)C1CCCCC1 |
| Classyfire Subclass | Chalcones and dihydrochalcones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 294.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (Z)-3-methoxy-1,3-diphenylprop-2-en-1-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H14O2 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)c1ccccc1 |
| Inchi Key | RVQNURJXQZPKEH-VBKFSLOCSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | beta methoxychalcone |
| Esol Class | Soluble |
| Functional Groups | cC(=O)/C=C(/c)OC |
| Compound Name | (Z)-3-methoxy-1,3-diphenylprop-2-en-1-one |
| Exact Mass | 238.099 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 238.099 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 238.28 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C16H14O2/c1-18-16(14-10-6-3-7-11-14)12-15(17)13-8-4-2-5-9-13/h2-12H,1H3/b16-12- |
| Smiles | CO/C(=C\C(=O)C1=CC=CC=C1)/C2=CC=CC=C2 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Tephrosia Purpurea (Plant) Rel Props:Reference:ISBN:9788171360536