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Coniferyl ferulate

PubChem CID: 6441913

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Compound Synonyms Coniferyl ferulate, 63644-62-2, UNII-3SK9G87Y9Q, 3-(4-Hydroxy-3-methoxyphenyl)allyl 3-(4-hydroxy-3-methoxyphenyl)acrylate, 3SK9G87Y9Q, [(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate, CHEMBL3823769, 2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, 3-(4-hydroxy-3-methoxyphenyl)-2-propenyl ester, coniferylferulate, 2-PROPENOIC ACID, 3-(4-HYDROXY-3-METHOXYPHENYL)-, 3-(4-HYDROXY-3-METHOXYPHENYL)-2-PROPEN-1-YL ESTER, SCHEMBL10054940, PGLIMMMHQDNVRS-YZQQHVNFSA-N, HY-N1916, BDBM50185689, AKOS016004107, FC74014, AC-33984, MS-25579, CS-0018227, C17855, F17655, Q27257982
Topological Polar Surface Area 85.2
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 26.0
Isotope Atom Count 0.0
Molecular Complexity 489.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P08581
Iupac Name [(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Prediction Hob 1.0
Xlogp 3.6
Molecular Formula C20H20O6
Prediction Swissadme 0.0
Inchi Key PGLIMMMHQDNVRS-YZQQHVNFSA-N
Fcsp3 0.15
Logs -3.93
Rotatable Bond Count 8.0
Logd 4.054
Compound Name Coniferyl ferulate
Prediction Hob Swissadme 0.0
Exact Mass 356.126
Formal Charge 0.0
Monoisotopic Mass 356.126
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 356.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 2.0
Esol -4.112157261538462
Inchi InChI=1S/C20H20O6/c1-24-18-12-14(5-8-16(18)21)4-3-11-26-20(23)10-7-15-6-9-17(22)19(13-15)25-2/h3-10,12-13,21-22H,11H2,1-2H3/b4-3+,10-7+
Smiles COC1=C(C=CC(=C1)/C=C/COC(=O)/C=C/C2=CC(=C(C=C2)O)OC)O
Nring 2.0
Defined Bond Stereocenter Count 2.0