ChemSpider 2D Image | (6-{4-[(2R)-2-(1H-Benzotriazol-1-yl)-3-{4-[difluoro(phosphono)methyl]phenyl}-2-phenylpropyl]phenyl}-2-[(1S)-1-methoxy-3-methylbutyl]-8-quinolinyl)phosphonic acid | C43H42F2N4O7P2

(6-{4-[(2R)-2-(1H-Benzotriazol-1-yl)-3-{4-[difluoro(phosphono)methyl]phenyl}-2-phenylpropyl]phenyl}-2-[(1S)-1-methoxy-3-methylbutyl]-8-quinolinyl)phosphonic acid

  • Molecular FormulaC43H42F2N4O7P2
  • Average mass826.760 Da
  • Monoisotopic mass826.249695 Da
  • ChemSpider ID394962

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(6-{4-[(2R)-2-(1H-Benzotriazol-1-yl)-3-{4-[difluor(phosphono)methyl]phenyl}-2-phenylpropyl]phenyl}-2-[(1S)-1-methoxy-3-methylbutyl]-8-chinolinyl)phosphonsäure [German] [ACD/IUPAC Name]
(6-{4-[(2R)-2-(1H-Benzotriazol-1-yl)-3-{4-[difluoro(phosphono)methyl]phenyl}-2-phenylpropyl]phenyl}-2-[(1S)-1-methoxy-3-methylbutyl]-8-quinolinyl)phosphonic acid [ACD/IUPAC Name]
6-[4-((2S)-2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-3-{4-[DIFLUORO(PHOSPHONO)METHYL]PHENYL}-2-PHENYLPROPYL)PHENYL]-2-[(1S)-1-METHOXY-3-METHYLBUTYL]QUINOLIN-8-YLPHOSPHONIC ACID
Acide (6-{4-[(2R)-2-(1H-benzotriazol-1-yl)-3-{4-[difluoro(phosphono)méthyl]phényl}-2-phénylpropyl]phényl}-2-[(1S)-1-méthoxy-3-méthylbutyl]-8-quinoléinyl)phosphonique [French] [ACD/IUPAC Name]
Phosphonic acid, [6-[4-[(2R)-2-(1H-1,2,3-benzotriazol-1-yl)-3-[4-(difluorophosphonomethyl)phenyl]-2-phenylpropyl]phenyl]-2-[(1S)-1-methoxy-3-methylbutyl]-8-quinolinyl]- [ACD/Index Name]

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

600 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 960.9±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 146.6±3.0 kJ/mol
Flash Point: 534.9±37.1 °C
Index of Refraction: 1.651
Molar Refractivity: 216.5±0.5 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 3
ACD/LogP: 7.64
ACD/LogD (pH 5.5): 0.61
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.86
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 188 Å2
Polarizability: 85.8±0.5 10-24cm3
Surface Tension: 57.1±7.0 dyne/cm
Molar Volume: 592.8±7.0 cm3

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