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Cinnamyl benzoate

PubChem CID: 5705112

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Compound Synonyms Cinnamyl benzoate, (E)-cinnamyl benzoate, 5320-75-2, 50555-04-9, Cinnamyl alcohol, benzoate, Benzoic acid, cinnamyl ester, trans-Cinnamyl benzoate, [(E)-3-phenylprop-2-enyl] benzoate, 2-Propen-1-ol, 3-phenyl-, benzoate, (E)-, CINNAMYLBENZOATE, 2-Propen-1-ol, 3-phenyl-, benzoate, 3-Phenyl-2-propen-1-yl benzoate, EINECS 226-180-2, YD42CSO4W9, 3-Phenyl-2-propenyl Benzoate, NSC 245146, BRN 2109179, 2-Propen-1-ol, 3-phenyl-, 1-benzoate, (2E)-, AI3-36053, Cinnamyl benzoate [FIFH], UNII-YD42CSO4W9, NSC-245146, (E)-3-phenylallyl benzoate, (2E)-3-phenylprop-2-en-1-yl benzoate, 2-Propen-1-ol, 3-phenyl-, 1-benzoate, CINNAMYL BENZOATE [FHFI], FEMA NO. 4703, 2-09-00-00103 (Beilstein Handbook Reference), Cinnamyl benzoate (FIFH), 2-Propen-1-ol, 3-phenyl-, benzoate, (2E)-, ((E)-3-phenylprop-2-enyl) benzoate, MFCD00475021, Cinnamyl benzoic acid, (e)-Cinnamyl benzoic acid, 2-Propen-1-ol, benzoate, WLN: RVO2U1R, trans-Cinnamyl benzoic acid, SCHEMBL382617, CHEMBL1095237, CHEBI:174231, Cinnamyl benzoate, >=98%, FG, DTXSID501262614, NSC245146, AKOS004905721, (2E)-3-Phenylprop-2-en-1-yl benzoic acid, C3650, NS00012094, Q27294470, Z2583146334, 226-180-2
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 26.3
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC(CCCCC1CCCCC1)C1CCCCC1
Np Classifier Class Chalcones
Deep Smiles O=Ccccccc6))))))OC/C=C/cccccc6
Heavy Atom Count 18.0
Classyfire Class Benzene and substituted derivatives
Scaffold Graph Node Level OC(OCCCC1CCCCC1)C1CCCCC1
Classyfire Subclass Benzoic acids and derivatives
Isotope Atom Count 0.0
Molecular Complexity 271.0
Database Name cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name [(E)-3-phenylprop-2-enyl] benzoate
Prediction Hob 1.0
Class Benzene and substituted derivatives
Veber Rule True
Classyfire Superclass Benzenoids
Xlogp 4.6
Superclass Benzenoids
Subclass Benzoic acids and derivatives
Gsk 4 400 Rule True
Molecular Formula C16H14O2
Scaffold Graph Node Bond Level O=C(OCC=Cc1ccccc1)c1ccccc1
Prediction Swissadme 0.0
Inchi Key UARVBDPGNUHYQT-JXMROGBWSA-N
Silicos It Class Moderately soluble
Fcsp3 0.0625
Rotatable Bond Count 5.0
State Solid
Synonyms Cinnamyl benzoic acid, (e)-Cinnamyl benzoate, (e)-Cinnamyl benzoic acid, trans-Cinnamyl benzoate, (2E)-3-Phenylprop-2-en-1-yl benzoic acid, trans-Cinnamyl benzoic acid, Cinnamyl benzoate, (e)-cinnamoylbenzoate, cinnamyl benzoate, cinnamyl benzoate*, cinnamyl-benzoate
Esol Class Moderately soluble
Functional Groups c/C=C/C, cC(=O)OC
Compound Name Cinnamyl benzoate
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 238.099
Formal Charge 0.0
Monoisotopic Mass 238.099
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 238.28
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 1.0
Molecular Framework Aromatic homomonocyclic compounds
Lipinski Rule Of 5 True
Esol -4.385006533333333
Inchi InChI=1S/C16H14O2/c17-16(15-11-5-2-6-12-15)18-13-7-10-14-8-3-1-4-9-14/h1-12H,13H2/b10-7+
Smiles C1=CC=C(C=C1)/C=C/COC(=O)C2=CC=CC=C2
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 1.0
Egan Rule True
Taxonomy Direct Parent Benzoic acid esters
Np Classifier Superclass Flavonoids

  • 1. Outgoing r'ship FOUND_IN to/from Anodendron Affine (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Cedrela Salvadorensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Cinnamomum Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Cinnamomum Cassia (Plant) Rel Props:Source_db:npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Diospyros Discolor (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1992.9698063
  • 6. Outgoing r'ship FOUND_IN to/from Garcinia Cambogia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Hertia Cheirifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Jasminum Grandiflorum (Plant) Rel Props:Reference:ISBN:9788172361150
  • 9. Outgoing r'ship FOUND_IN to/from Licaria Chrysophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Magnolia Champaca (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1991.9700493
  • 11. Outgoing r'ship FOUND_IN to/from Ormosia Hosiei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Ornithoglossum Viride (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Petasites Laevigatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Rubia Tetragona (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Schizanthus Tricolor (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Sphaeranthus Confertifolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Styrax Benzoin (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Styrax Tonkinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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