2-[4-(3,4-Methylenedioxyphenyl)butyl]-4(1H)-quinolinone
PubChem CID: 6325654
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| Compound Synonyms | 2-[4-(3,4-Methylenedioxyphenyl)butyl]-4(1H)-quinolinone, 2-[4-(1,3-benzodioxol-5-yl)butyl]-1H-quinolin-4-one, CHEMBL2272377, CHEBI:169264, DTXSID601222720, 2-[4-(1,3-Benzodioxol-5-yl)butyl]-4(1H)-quinolinone, 2-[4-(2H-1,3-benzodioxol-5-yl)butyl]-1,4-dihydroquinolin-4-one, 17889-77-9 |
|---|---|
| Topological Polar Surface Area | 47.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 489.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[4-(1,3-benzodioxol-5-yl)butyl]-1H-quinolin-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.5 |
| Molecular Formula | C20H19NO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WVIITJBBQPBPEB-UHFFFAOYSA-N |
| Fcsp3 | 0.25 |
| Logs | -4.672 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.437 |
| Compound Name | 2-[4-(3,4-Methylenedioxyphenyl)butyl]-4(1H)-quinolinone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 321.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 321.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 321.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.668764533333333 |
| Inchi | InChI=1S/C20H19NO3/c22-18-12-15(21-17-8-4-3-7-16(17)18)6-2-1-5-14-9-10-19-20(11-14)24-13-23-19/h3-4,7-12H,1-2,5-6,13H2,(H,21,22) |
| Smiles | C1OC2=C(O1)C=C(C=C2)CCCCC3=CC(=O)C4=CC=CC=C4N3 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Perilla Frutescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Ruta Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all