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Benzyl 2-Hydroxy-6-Methoxybenzoate

PubChem CID: 6430728

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Compound Synonyms Benzyl 2-hydroxy-6-methoxybenzoate, 24474-71-3, DTXSID20424007, CHEMBL451295, DTXCID10374845, AKOS040757784, Benzyl 2-hydroxy-6-methoxybenzoic acid, DA-71399, HY-139900, CS-0256252
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 55.8
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC(CCC1CCCCC1)C1CCCCC1
Np Classifier Class Simple phenolic acids
Deep Smiles COcccccc6C=O)OCcccccc6))))))))))O
Heavy Atom Count 19.0
Classyfire Class Benzene and substituted derivatives
Scaffold Graph Node Level OC(OCC1CCCCC1)C1CCCCC1
Classyfire Subclass Benzoic acids and derivatives
Isotope Atom Count 0.0
Molecular Complexity 286.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P35610, n.a.
Iupac Name benzyl 2-hydroxy-6-methoxybenzoate
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Benzenoids
Xlogp 3.4
Gsk 4 400 Rule True
Molecular Formula C15H14O4
Scaffold Graph Node Bond Level O=C(OCc1ccccc1)c1ccccc1
Prediction Swissadme 0.0
Inchi Key CGNJMCLXIMWKDY-UHFFFAOYSA-N
Silicos It Class Moderately soluble
Fcsp3 0.1333333333333333
Logs -3.35
Rotatable Bond Count 5.0
Logd 3.62
Synonyms benzyl 2-hydroxy-6-methoxybenzoate
Esol Class Soluble
Functional Groups cC(=O)OC, cO, cOC
Compound Name Benzyl 2-Hydroxy-6-Methoxybenzoate
Prediction Hob Swissadme 0.0
Exact Mass 258.089
Formal Charge 0.0
Monoisotopic Mass 258.089
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 258.269
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 -3.745861021052631
Inchi InChI=1S/C15H14O4/c1-18-13-9-5-8-12(16)14(13)15(17)19-10-11-6-3-2-4-7-11/h2-9,16H,10H2,1H3
Smiles COC1=CC=CC(=C1C(=O)OCC2=CC=CC=C2)O
Nring 2.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Phenolic acids (C6-C1)