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1-[(2E,4E,10E)-10-(3,4-methylenedioxyphenyl)-2,4,10-undecatrienoyl]pyrrolidine

PubChem CID: 50994145

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Compound Synonyms CHEBI:70089, CHEMBL1669199, Q27138427, 1-[(2E,4E,10E)-10-(3,4-methylenedioxyphenyl)-2,4,10-undecatrienoyl]pyrrolidine
Topological Polar Surface Area 38.8
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 26.0
Isotope Atom Count 0.0
Molecular Complexity 519.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id n.a.
Iupac Name (2E,4E,10E)-11-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylundeca-2,4,10-trien-1-one
Prediction Hob 0.0
Xlogp 5.1
Molecular Formula C22H27NO3
Prediction Swissadme 0.0
Inchi Key NYSPLUVUHIKYHV-AWHUYLLYSA-N
Fcsp3 0.4090909090909091
Logs -4.864
Rotatable Bond Count 8.0
Logd 3.821
Compound Name 1-[(2E,4E,10E)-10-(3,4-methylenedioxyphenyl)-2,4,10-undecatrienoyl]pyrrolidine
Prediction Hob Swissadme 0.0
Exact Mass 353.199
Formal Charge 0.0
Monoisotopic Mass 353.199
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 353.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 3.0
Esol -5.022833630769231
Inchi InChI=1S/C22H27NO3/c24-22(23-15-9-10-16-23)12-8-6-4-2-1-3-5-7-11-19-13-14-20-21(17-19)26-18-25-20/h4,6-8,11-14,17H,1-3,5,9-10,15-16,18H2/b6-4+,11-7+,12-8+
Smiles C1CCN(C1)C(=O)/C=C/C=C/CCCC/C=C/C2=CC3=C(C=C2)OCO3
Nring 3.0
Defined Bond Stereocenter Count 3.0

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