ChemSpider 2D Image | 2,4-Dichloro-1,7,9-trihydroxy-3-methyl-10-(3-methyl-2-buten-1-yl)dibenzo[b,e]oxepin-11(6H)-one | C20H18Cl2O5

2,4-Dichloro-1,7,9-trihydroxy-3-methyl-10-(3-methyl-2-buten-1-yl)dibenzo[b,e]oxepin-11(6H)-one

  • Molecular FormulaC20H18Cl2O5
  • Average mass409.260 Da
  • Monoisotopic mass408.053131 Da
  • ChemSpider ID23330912

More details:

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

2,4-Dichlor-1,7,9-trihydroxy-3-methyl-10-(3-methyl-2-buten-1-yl)dibenzo[b,e]oxepin-11(6H)-on [German] [ACD/IUPAC Name]
2,4-Dichloro-1,7,9-trihydroxy-3-methyl-10-(3-methyl-2-buten-1-yl)dibenzo[b,e]oxepin-11(6H)-one [ACD/IUPAC Name]
2,4-Dichloro-1,7,9-trihydroxy-3-méthyl-10-(3-méthyl-2-butén-1-yl)dibenzo[b,e]oxépin-11(6H)-one [French] [ACD/IUPAC Name]
Dibenz[b,e]oxepin-11(6H)-one, 2,4-dichloro-1,7,9-trihydroxy-3-methyl-10-(3-methyl-2-buten-1-yl)- [ACD/Index Name]
2,4-dichloro-1,7,9-trihydroxy-3-methyl-10-(3-methylbut-2-en-1-yl)dibenzo[b,e]oxepin-11(6H)-one
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL513378/
Pestalachloride B

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

Density: 1.4±0.1 g/cm3
Boiling Point: 647.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.0±3.0 kJ/mol
Flash Point: 345.6±31.5 °C
Index of Refraction: 1.655
Molar Refractivity: 103.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 7.01
ACD/LogD (pH 5.5): 6.06
ACD/BCF (pH 5.5): 18284.14
ACD/KOC (pH 5.5): 28959.85
ACD/LogD (pH 7.4): 4.32
ACD/BCF (pH 7.4): 335.18
ACD/KOC (pH 7.4): 530.88
Polar Surface Area: 87 Å2
Polarizability: 41.1±0.5 10-24cm3
Surface Tension: 61.3±3.0 dyne/cm
Molar Volume: 282.6±3.0 cm3

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