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(2E,4E)-5-(1,3-benzodioxol-5-yl)-N-[(E)-10-methylundec-5-enyl]penta-2,4-dienamide

PubChem CID: 90472536

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Compound Synonyms 42438-80-2, DTXSID101127971, (2E,4E)-5-(1,3-Benzodioxol-5-yl)-N-[(5E)-10-methyl-5-undecen-1-yl]-2,4-pentadienamide, (2E,4E)-5-(1,3-Benzodioxol-5-yl)-N-[(E)-10-methyl-5-undecenyl]-2,4-pentadienamide
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 47.6
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC2CCCC2C1
Deep Smiles CCCCC/C=C/CCCCNC=O)/C=C/C=C/cccccc6)OCO5)))))))))))))))))))))))C
Heavy Atom Count 28.0
Classyfire Class Benzodioxoles
Scaffold Graph Node Level C1CCC2OCOC2C1
Isotope Atom Count 0.0
Molecular Complexity 524.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name (2E,4E)-5-(1,3-benzodioxol-5-yl)-N-[(E)-10-methylundec-5-enyl]penta-2,4-dienamide
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Organoheterocyclic compounds
Xlogp 6.4
Gsk 4 400 Rule False
Molecular Formula C24H33NO3
Scaffold Graph Node Bond Level c1ccc2c(c1)OCO2
Prediction Swissadme 0.0
Inchi Key URFYPQQKBYOWIX-UDNGMWKQSA-N
Silicos It Class Poorly soluble
Fcsp3 0.4583333333333333
Logs -3.852
Rotatable Bond Count 12.0
Logd 2.878
Synonyms sylvatin, sylvatine
Esol Class Moderately soluble
Functional Groups C/C=C/C, c/C=C/C=C/C(=O)NC, c1cOCO1
Compound Name (2E,4E)-5-(1,3-benzodioxol-5-yl)-N-[(E)-10-methylundec-5-enyl]penta-2,4-dienamide
Prediction Hob Swissadme 0.0
Exact Mass 383.246
Formal Charge 0.0
Monoisotopic Mass 383.246
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 383.5
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 3.0
Lipinski Rule Of 5 True
Esol -5.87476982857143
Inchi InChI=1S/C24H33NO3/c1-20(2)12-8-6-4-3-5-7-11-17-25-24(26)14-10-9-13-21-15-16-22-23(18-21)28-19-27-22/h3-4,9-10,13-16,18,20H,5-8,11-12,17,19H2,1-2H3,(H,25,26)/b4-3+,13-9+,14-10+
Smiles CC(C)CCC/C=C/CCCCNC(=O)/C=C/C=C/C1=CC2=C(C=C1)OCO2
Nring 3.0
Defined Bond Stereocenter Count 3.0
Egan Rule True