Butyrophenone
PubChem CID: 10315
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| Compound Synonyms | BUTYROPHENONE, 1-phenylbutan-1-one, 495-40-9, n-Butyrophenone, 1-Butanone, 1-phenyl-, Phenyl propyl ketone, 1-Phenyl-1-butanone, Propyl phenyl ketone, 1-Phenyl-butan-1-one, UNII-186I11WB5B, DTXSID3047059, 186I11WB5B, NSC 8463, NSC-8463, EINECS 207-799-7, MFCD00009397, AI3-02062, DTXCID1027059, Butyrophenone, >=99%, Butyrophenone, 1-Phenylbutan-1-one, n-Butyrophenone, nButyrophenone, N-Butanophenone, propylphenylketone, 1Phenyl1butanone, 1Phenylbutan1one, 1Butanone, 1phenyl, 3-methylpropiophenone, Phenyl n-propyl ketone, p-nitroaniline-Butyrophenone, SCHEMBL82532, PHENYL-N-PROPYL KETONE, CHEMBL193524, NSC8463, Butyrophenone, analytical standard, Tox21_302345, BBL027757, STL373490, AKOS000120282, CS-W010981, FP66953, HY-W010265, PS-5615, NCGC00256194-01, CAS-495-40-9, SY011586, B0769, NS00012073, EN300-20322, F81498, Q421344, F0001-1286, Z104477742, 207-799-7 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | CCCC=O)cccccc6 |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Butyrophenone is a member of the class of compounds known as alkyl-phenylketones. Alkyl-phenylketones are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. Butyrophenone is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Butyrophenone has a cherry taste. Examples of butyrophenones include: Haloperidol, the most widely used classical antipsychotic drug in this class Benperidol, the most potent commonly used antipsychotic ( 200 times more potent than chlorpromazine) . |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 123.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-phenylbutan-1-one |
| Prediction Hob | 1.0 |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.5 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbonyl compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H12O |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FFSAXUULYPJSKH-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3 |
| Logs | -2.853 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.849 |
| Synonyms | 1-phenyl-1-butanone |
| Esol Class | Soluble |
| Functional Groups | cC(C)=O |
| Compound Name | Butyrophenone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 148.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 148.089 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 148.2 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.709607363636364 |
| Inchi | InChI=1S/C10H12O/c1-2-6-10(11)9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3 |
| Smiles | CCCC(=O)C1=CC=CC=C1 |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Alkyl-phenylketones |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Acutiloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Angelica Gigas (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Cassia Grandis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700409 - 5. Outgoing r'ship
FOUND_INto/from Piper Nigrum (Plant) Rel Props:Source_db:fooddb_chem_all