1,5-Diphenylpentan-3-one
PubChem CID: 21496
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| Compound Synonyms | 1,5-diphenylpentan-3-one, 1,5-DIPHENYL-3-PENTANONE, 5396-91-8, Diphenethyl ketone, Dibenzylacetone, 3-Pentanone,5-diphenyl-, 3-Pentanone, 1,5-diphenyl-, NSC4397, 1,5diphenyl-3-pentanone, 1,5-diphenyl-pentan-3-one, SCHEMBL497371, 1,5-di-(phenyl)-3-pentanone, CHEMBL4173723, DTXSID10202250, FAA39691, NSC 4397, NSC-4397, NSC10969, NSC 10969, NSC-10969, STL444352, AKOS010644454, CS-0231127, EN300-107168, G49584, Z815261606, 899-802-9 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CCCCC1)CCC1CCCCC1 |
| Np Classifier Class | Linear diarylheptanoids |
| Deep Smiles | O=CCCcccccc6))))))))CCcccccc6 |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)CCC1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 210.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,5-diphenylpentan-3-one |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H18O |
| Scaffold Graph Node Bond Level | O=C(CCc1ccccc1)CCc1ccccc1 |
| Inchi Key | JENANTGGBLOTIB-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | 1,5-diphenyl-3-pentanone |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O |
| Compound Name | 1,5-Diphenylpentan-3-one |
| Exact Mass | 238.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 238.136 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 238.32 |
| 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/C17H18O/c18-17(13-11-15-7-3-1-4-8-15)14-12-16-9-5-2-6-10-16/h1-10H,11-14H2 |
| Smiles | C1=CC=C(C=C1)CCC(=O)CCC2=CC=CC=C2 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diarylheptanoids |
- 1. Outgoing r'ship
FOUND_INto/from Aquilaria Agallocha (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9699008