ChemSpider 2D Image | (7S)-7-[(2,4-Dinitrophenyl)amino]-1,2,3,9-tetramethoxy-6,7-dihydrobenzo[a]heptalen-10(5H)-one | C26H25N3O9

(7S)-7-[(2,4-Dinitrophenyl)amino]-1,2,3,9-tetramethoxy-6,7-dihydrobenzo[a]heptalen-10(5H)-one

  • Molecular FormulaC26H25N3O9
  • Average mass523.491 Da
  • Monoisotopic mass523.159058 Da
  • ChemSpider ID8612227

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(7S)-7-[(2,4-Dinitrophenyl)amino]-1,2,3,9-tetramethoxy-6,7-dihydrobenzo[a]heptalen-10(5H)-on [German] [ACD/IUPAC Name]
(7S)-7-[(2,4-Dinitrophenyl)amino]-1,2,3,9-tetramethoxy-6,7-dihydrobenzo[a]heptalen-10(5H)-one [ACD/IUPAC Name]
(7S)-7-[(2,4-Dinitrophényl)amino]-1,2,3,9-tétraméthoxy-6,7-dihydrobenzo[a]heptalén-10(5H)-one [French] [ACD/IUPAC Name]
Benzo[a]heptalen-10(5H)-one, 7-[(2,4-dinitrophenyl)amino]-6,7-dihydro-1,2,3,9-tetramethoxy-, (7S)- [ACD/Index Name]
(S)-7-(2,4-dinitro-phenylamino)-1,2,3,9-tetramethoxy-6,7-dihydro-5H-benzo[a]heptalen-10-one
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL382254/

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 805.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 117.1±3.0 kJ/mol
Flash Point: 440.8±34.3 °C
Index of Refraction: 1.646
Molar Refractivity: 134.0±0.4 cm3
#H bond acceptors: 12
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 4.55
ACD/LogD (pH 5.5): 4.28
ACD/BCF (pH 5.5): 1052.24
ACD/KOC (pH 5.5): 5067.91
ACD/LogD (pH 7.4): 4.28
ACD/BCF (pH 7.4): 1052.24
ACD/KOC (pH 7.4): 5067.91
Polar Surface Area: 158 Å2
Polarizability: 53.1±0.5 10-24cm3
Surface Tension: 65.5±5.0 dyne/cm
Molar Volume: 369.4±5.0 cm3

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