Dibenzoylmethane
PubChem CID: 8433
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| Compound Synonyms | Dibenzoylmethane, 120-46-7, 1,3-Diphenylpropane-1,3-dione, 1,3-DIPHENYL-1,3-PROPANEDIONE, 1,3-Propanedione, 1,3-diphenyl-, 2-Benzoylacetophenone, Phenyl phenacyl ketone, Rhodiastab 83, omega-Benzoylacetophenone, Karenzu DK2, 1,3-Diphenyl-propane-1,3-dione, Dibenzoyl-methane, .omega.-Benzoylacetophenone, NSC 6266, MFCD00003085, .gamma.-hydroxychalkone, ANS7ME8OKC, UNII-ANS7ME8OKC, NSC-6266, EINECS 204-398-9, Karenzu DK 2, BRN 0514910, CCRIS 8445, DTXSID3041247, CHEBI:75417, AI3-19022, DIBENZOYLMETHANE [MI], DIBENZOYLMETHANE [MART.], DTXCID1021247, EC 204-398-9, DIPHENYL-1,3-PROPANEDIONE, 1,3-, PHENYL-.ALPHA.-HYDROXYSTYRYL KETONE, DIBENZOYLMETHANE (MART.), dibenzoyl methane, phenyl-alpha-hydroxystyryl ketone, gammaHydroxychalkone, 2Benzoylacetophenone, omegaBenzoylacetophenone, 1, 1,3-diphenyl-, Spectrum2_000038, Spectrum3_001950, GAMMA-HYDROXYCHALKONE, 1,3Diphenyl1,3propanedione, 1,3Diphenylpropane1,3dione, SCHEMBL39582, BSPBio_003550, MLS002695996, Phenylalphahydroxystyryl ketone, SPECTRUM1505311, SPBio_000135, 1,3Propanedione, 1,3diphenyl, CHEMBL371523, 1,3-diphenyl-1,3-propandione, 1,3-diphenyl-1,3-propanedion, BDBM22727, KBio3_002841, NSC6266, 1,3-Diphenyl-Propan-1,3-Dion, GLXC-10191, HMS3091A20, STR01439, Tox21_300686, AC7872, CCG-40047, STK372683, AKOS000119639, CS-W010447, HY-W009731, 1,3-Diphenyl-1,3-propanedione, 98%, UPCMLD0ENAT5883819:001, NCGC00095298-01, NCGC00095298-02, NCGC00095298-03, NCGC00095298-04, NCGC00254594-01, AC-11379, CAS-120-46-7, SMR001253722, SY014045, DB-041558, D0910, NS00001692, EN300-20083, Dibenzoylmethane 1,3-Diphenyl-1,3-propanedione, Q5272260, BRD-K01555864-001-02-8, F0001-0329, Z104476748 |
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| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 34.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CC(C)C1CCCCC1)C1CCCCC1 |
| Np Classifier Class | Chalcones |
| Deep Smiles | O=Ccccccc6))))))CC=O)cccccc6 |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Linear 1,3-diarylpropanoids |
| Scaffold Graph Node Level | OC(CC(O)C1CCCCC1)C1CCCCC1 |
| Classyfire Subclass | Chalcones and dihydrochalcones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 243.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | O00748, P23141, P12337, P22303, P06276, P15304, B2RXH2, Q16637, Q9NUW8, P25779, P51450, P16050, P10636, P28482, Q03164, P15428, P08684, P04062, O75164, P83916, O94782, P43220, P63092, Q16236, Q9Y6L6, Q9NPD5, P10275, P19838, P05412 |
| Iupac Name | 1,3-diphenylpropane-1,3-dione |
| Prediction Hob | 1.0 |
| Class | Linear 1,3-diarylpropanoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT166, NPT48, NPT93, NPT50, NPT792, NPT51, NPT282, NPT151, NPT109 |
| Xlogp | 3.1 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Chalcones and dihydrochalcones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H12O2 |
| Scaffold Graph Node Bond Level | O=C(CC(=O)c1ccccc1)c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NZZIMKJIVMHWJC-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.0666666666666666 |
| Logs | -4.07 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.709 |
| Synonyms | 1,3-Diphenyl-1,3-propanedione, 2-Benzoylacetophenone, DBM, Omega-benzoylacetophenone, Phenyl phenacyl ketone, Dibenzoylmethane, dibenzoylmethane |
| Esol Class | Soluble |
| Functional Groups | cC(C)=O |
| Compound Name | Dibenzoylmethane |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 224.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 224.084 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 224.25 |
| 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 | -3.3976587411764703 |
| Inchi | InChI=1S/C15H12O2/c16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13/h1-10H,11H2 |
| Smiles | C1=CC=C(C=C1)C(=O)CC(=O)C2=CC=CC=C2 |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Retro-dihydrochalcones |
| Np Classifier Superclass | Flavonoids |
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