ChemSpider 2D Image | (2S)-2-{[(2E)-2-(Benzoylamino)-3-{4-[(E)-phenyldiazenyl]phenyl}-2-propenoyl]oxy}-3-phenylpropanoic acid | C31H25N3O5

(2S)-2-{[(2E)-2-(Benzoylamino)-3-{4-[(E)-phenyldiazenyl]phenyl}-2-propenoyl]oxy}-3-phenylpropanoic acid

  • Molecular FormulaC31H25N3O5
  • Average mass519.547 Da
  • Monoisotopic mass519.179443 Da
  • ChemSpider ID4943772
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2S)-2-{[(2E)-2-(Benzoylamino)-3-{4-[(E)-phenyldiazenyl]phenyl}-2-propenoyl]oxy}-3-phenylpropanoic acid [ACD/IUPAC Name]
(2S)-2-{[(2E)-2-(Benzoylamino)-3-{4-[(E)-phenyldiazenyl]phenyl}-2-propenoyl]oxy}-3-phenylpropansäure [German] [ACD/IUPAC Name]
Acide (2S)-2-{[(2E)-2-(benzoylamino)-3-{4-[(E)-phényldiazényl]phényl}-2-propenoyl]oxy}-3-phénylpropanoïque [French] [ACD/IUPAC Name]
Benzenepropanoic acid, α-[[(2E)-2-(benzoylamino)-1-oxo-3-[4-[(E)-2-phenyldiazenyl]phenyl]-2-propen-1-yl]oxy]-, (αS)- [ACD/Index Name]
133658-51-2 [RN]
Bapacpl
Benzenepropanoic acid, α-((2-(benzoylamino)-1-oxo-3-(4-(phenylazo)-phenyl)-2-propenyl)oxy)-, (S-(E))-
O-(A-(BENZOYLAMINO)-4-(PHENYLAZO)CINNAMOYL)-SS-PHENYLLACTATE
O-(α-(benzoylamino)-4-(phenylazo)cinnamoyl)-β-phenyllactate

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 790.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 120.6±3.0 kJ/mol
Flash Point: 431.9±32.9 °C
Index of Refraction: 1.617
Molar Refractivity: 149.2±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 6.19
ACD/LogD (pH 5.5): 2.80
ACD/BCF (pH 5.5): 17.40
ACD/KOC (pH 5.5): 44.55
ACD/LogD (pH 7.4): 1.85
ACD/BCF (pH 7.4): 1.92
ACD/KOC (pH 7.4): 4.93
Polar Surface Area: 117 Å2
Polarizability: 59.1±0.5 10-24cm3
Surface Tension: 49.8±7.0 dyne/cm
Molar Volume: 426.6±7.0 cm3

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