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Search term: DNDNLFXKQSTINI-WUFINQPMSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | (4aS,8aR)-2-Cycloheptyl-4-(4-methoxy-3-{4-[4-(1H-tetrazol-5-yl)phenoxy]butoxy}phenyl)-4a,5,8,8a-tetrahydro-1(2H)-phthalazinone | C33H40N6O4

(4aS,8aR)-2-Cycloheptyl-4-(4-methoxy-3-{4-[4-(1H-tetrazol-5-yl)phenoxy]butoxy}phenyl)-4a,5,8,8a-tetrahydro-1(2H)-phthalazinone

  • Molecular FormulaC33H40N6O4
  • Average mass584.708 Da
  • Monoisotopic mass584.311096 Da
  • ChemSpider ID29409544

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(4aS,8aR)-2-Cycloheptyl-4-(4-méthoxy-3-{4-[4-(1H-tétrazol-5-yl)phénoxy]butoxy}phényl)-4a,5,8,8a-tétrahydro-1(2H)-phtalazinone [French] [ACD/IUPAC Name]
(4aS,8aR)-2-Cycloheptyl-4-(4-methoxy-3-{4-[4-(1H-tetrazol-5-yl)phenoxy]butoxy}phenyl)-4a,5,8,8a-tetrahydro-1(2H)-phthalazinon [German] [ACD/IUPAC Name]
(4aS,8aR)-2-Cycloheptyl-4-(4-methoxy-3-{4-[4-(1H-tetrazol-5-yl)phenoxy]butoxy}phenyl)-4a,5,8,8a-tetrahydro-1(2H)-phthalazinone [ACD/IUPAC Name]
1(2H)-Phthalazinone, 2-cycloheptyl-4a,5,8,8a-tetrahydro-4-[4-methoxy-3-[4-[4-(1H-tetrazol-5-yl)phenoxy]butoxy]phenyl]-, (4aS,8aR)- [ACD/Index Name]
(4{a}{S},8{a}{R})-2-cycloheptyl-4-[4-methoxy-3-[4-[4-(1{H}-1,2,3,4-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4{a},5,8,8~{a}-tetrahydrophthalazin-1-one
(4aS,8aR)-2-cycloheptyl-4-[4-methoxy-3-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one
160080-06-8 [RN]
2,6-Methano-1H-pyrrolizine-8-carbonitrile,hexahydro-,stereoisomer(9CI)
469863-16-9 [RN]
MMV690027
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 768.9±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 111.9±3.0 kJ/mol
Flash Point: 418.8±35.7 °C
Index of Refraction: 1.661
Molar Refractivity: 163.4±0.5 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: 5.81
ACD/LogD (pH 5.5): 4.20
ACD/BCF (pH 5.5): 519.68
ACD/KOC (pH 5.5): 1573.41
ACD/LogD (pH 7.4): 3.26
ACD/BCF (pH 7.4): 60.30
ACD/KOC (pH 7.4): 182.58
Polar Surface Area: 115 Å2
Polarizability: 64.8±0.5 10-24cm3
Surface Tension: 52.3±7.0 dyne/cm
Molar Volume: 441.9±7.0 cm3

Click to predict properties on the Chemicalize site


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