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3-Hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-1-propanone

PubChem CID: 75142

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Compound Synonyms beta-Hydroxypropiovanillone, 2196-18-1, 3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-1-one, Propiophenone, 3,4'-dihydroxy-3'-methoxy-, 1-Propanone, 3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-, M22UI268J1, Omega-Hydroxypropioguaiacone, .beta.-Hydroxypropiovanillone, UNII-M22UI268J1, 4-HYDROXYPROPIOGUAIACONE, 3,4'-DIHYDROXY-3'-METHOXYPROPIOPHENONE, ALPHA,4'-DIHYDROXY-3'-METHOXYPROPIOPHENONE, beta-Hydroxypropiovanillone, omega-Hydroxypropioguaiacone, CHEMBL485875, SCHEMBL4545341, DTXSID10176366, NXCPMSUBVRGTSE-UHFFFAOYSA-N, HY-N2929, .OMEGA.-HYDROXYPROPIOGUAIACONE, AKOS022645250, 3,4'-dihydroxy-3'-methoxy-propiophenone, MS-23061, CS-0023543, -Hydroxypropiovanillone, -Hydroxypropioguaiacone, G14076, 3-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-propanone, Q27283375, 3-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-propanone #
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 66.8
Hydrogen Bond Donor Count 2.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCCCC1
Deep Smiles OCCC=O)cccccc6)OC)))O
Heavy Atom Count 14.0
Classyfire Class Organooxygen compounds
Scaffold Graph Node Level C1CCCCC1
Classyfire Subclass Carbonyl compounds
Isotope Atom Count 0.0
Molecular Complexity 193.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-1-one
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Organic oxygen compounds
Xlogp -0.2
Gsk 4 400 Rule True
Molecular Formula C10H12O4
Scaffold Graph Node Bond Level c1ccccc1
Prediction Swissadme 1.0
Inchi Key NXCPMSUBVRGTSE-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.3
Logs -1.371
Rotatable Bond Count 4.0
Logd 0.759
Synonyms 3-hydroxy-1 (4-hydroxy-3-methoxyphenyl)-1-propanone, 3-me ether-1-(3,4-dihydroxyphenyl)-3-hydroxy-1-propanone
Esol Class Very soluble
Functional Groups CO, cC(C)=O, cO, cOC
Compound Name 3-Hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-1-propanone
Prediction Hob Swissadme 1.0
Exact Mass 196.074
Formal Charge 0.0
Monoisotopic Mass 196.074
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 196.2
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
Esol -0.9583952571428567
Inchi InChI=1S/C10H12O4/c1-14-10-6-7(2-3-9(10)13)8(12)4-5-11/h2-3,6,11,13H,4-5H2,1H3
Smiles COC1=C(C=CC(=C1)C(=O)CCO)O
Nring 1.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True