ChemSpider 2D Image | Methyl (2E)-4-{[17-(cyclopropylmethyl)-3,14-dihydroxy-4,5-epoxymorphinan-6-yl]amino}-4-oxo-2-butenoate | C25H30N2O6

Methyl (2E)-4-{[17-(cyclopropylmethyl)-3,14-dihydroxy-4,5-epoxymorphinan-6-yl]amino}-4-oxo-2-butenoate

  • Molecular FormulaC25H30N2O6
  • Average mass454.516 Da
  • Monoisotopic mass454.210388 Da
  • ChemSpider ID10645304

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-4-{[17-(Cyclopropylméthyl)-3,14-dihydroxy-4,5-époxymorphinane-6-yl]amino}-4-oxo-2-buténoate de méthyle [French] [ACD/IUPAC Name]
2-Butenoic acid, 4-[[17-(cyclopropylmethyl)-4,5-epoxy-3,14-dihydroxymorphinan-6-yl]amino]-4-oxo-, methyl ester, (2E)- [ACD/Index Name]
Methyl (2E)-4-{[17-(cyclopropylmethyl)-3,14-dihydroxy-4,5-epoxymorphinan-6-yl]amino}-4-oxo-2-butenoate [ACD/IUPAC Name]
methyl (2E)-4-{[17-(cyclopropylmethyl)-3,14-dihydroxy-4,5-epoxymorphinan-6-yl]amino}-4-oxobut-2-enoate
Methyl-(2E)-4-{[17-(cyclopropylmethyl)-3,14-dihydroxy-4,5-epoxymorphinan-6-yl]amino}-4-oxo-2-butenoat [German] [ACD/IUPAC Name]
methyl 3-[4-cyclopropylmethyl-10,17-dihydroxy-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7,9,11(18)-trien-14-ylcarbamoyl]-(E)-2-propenoate

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

Density: 1.4±0.1 g/cm3
Boiling Point: 695.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.9±3.0 kJ/mol
Flash Point: 374.2±31.5 °C
Index of Refraction: 1.675
Molar Refractivity: 118.7±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.43
ACD/LogD (pH 5.5): -1.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.49
ACD/BCF (pH 7.4): 1.09
ACD/KOC (pH 7.4): 27.77
Polar Surface Area: 108 Å2
Polarizability: 47.0±0.5 10-24cm3
Surface Tension: 73.2±5.0 dyne/cm
Molar Volume: 315.8±5.0 cm3

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