ChemSpider 2D Image | [(4-{(2R,4E)-2-(1H-Benzotriazol-1-yl)-2-[4-(methoxycarbonyl)phenyl]-5-phenyl-4-penten-1-yl}phenyl)(difluoro)methyl]phosphonic acid | C32H28F2N3O5P

[(4-{(2R,4E)-2-(1H-Benzotriazol-1-yl)-2-[4-(methoxycarbonyl)phenyl]-5-phenyl-4-penten-1-yl}phenyl)(difluoro)methyl]phosphonic acid

  • Molecular FormulaC32H28F2N3O5P
  • Average mass603.552 Da
  • Monoisotopic mass603.173462 Da
  • ChemSpider ID4591837

  • 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

(4-{(2S,4E)-2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-2-[4-(METHOXYCARBONYL)PHENYL]-5-PHENYLPENT-4-ENYL}PHENYL)(DIFLUORO)METHYLPHOSPHONIC ACID
[(4-{(2R,4E)-2-(1H-Benzotriazol-1-yl)-2-[4-(methoxycarbonyl)phenyl]-5-phenyl-4-penten-1-yl}phenyl)(difluor)methyl]phosphonsäure [German] [ACD/IUPAC Name]
[(4-{(2R,4E)-2-(1H-Benzotriazol-1-yl)-2-[4-(methoxycarbonyl)phenyl]-5-phenyl-4-penten-1-yl}phenyl)(difluoro)methyl]phosphonic acid [ACD/IUPAC Name]
Acide [(4-{(2R,4E)-2-(1H-benzotriazol-1-yl)-2-[4-(méthoxycarbonyl)phényl]-5-phényl-4-pentén-1-yl}phényl)(difluoro)méthyl]phosphonique [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(1R,3E)-1-(1H-1,2,3-benzotriazol-1-yl)-1-[[4-(difluorophosphonomethyl)phenyl]methyl]-4-phenyl-3-buten-1-yl]-, 1-methyl ester [ACD/Index Name]

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

073 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 812.1±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 123.8±3.0 kJ/mol
Flash Point: 444.9±37.1 °C
Index of Refraction: 1.617
Molar Refractivity: 159.6±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 6.78
ACD/LogD (pH 5.5): 1.61
ACD/BCF (pH 5.5): 1.34
ACD/KOC (pH 5.5): 4.00
ACD/LogD (pH 7.4): 0.81
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 124 Å2
Polarizability: 63.3±0.5 10-24cm3
Surface Tension: 52.3±7.0 dyne/cm
Molar Volume: 456.1±7.0 cm3

Click to predict properties on the Chemicalize site


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