ChemSpider 2D Image | 1-[2-(3-Nitrophenyl)-2-oxoethyl] 4-[(4-carboxy-1-oxobutyl)amino]benzoate | C20H18N2O8

1-[2-(3-Nitrophenyl)-2-oxoethyl] 4-[(4-carboxy-1-oxobutyl)amino]benzoate

  • Molecular FormulaC20H18N2O8
  • Average mass414.366 Da
  • Monoisotopic mass414.106323 Da
  • ChemSpider ID23486930

More details:

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

1-[2-(3-Nitrophenyl)-2-oxoethyl] 4-[(4-carboxy-1-oxobutyl)amino]benzoate
1207326-94-0 [RN]
5-[(4-{[2-(3-Nitrophenyl)-2-oxoethoxy]carbonyl}phenyl)amino]-5-oxopentanoic acid [ACD/IUPAC Name]
5-[(4-{[2-(3-Nitrophenyl)-2-oxoethoxy]carbonyl}phenyl)amino]-5-oxopentansäure [German] [ACD/IUPAC Name]
Acide 5-[(4-{[2-(3-nitrophényl)-2-oxoéthoxy]carbonyl}phényl)amino]-5-oxopentanoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(4-carboxy-1-oxobutyl)amino]-, 1-[2-(3-nitrophenyl)-2-oxoethyl] ester [ACD/Index Name]
4-[(4-{[2-(3-NITROPHENYL)-2-OXOETHOXY]CARBONYL}PHENYL)CARBAMOYL]BUTANOIC ACID
MFCD18170007 [MDL number]
VS-00725

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

Density: 1.4±0.1 g/cm3
Boiling Point: 721.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 110.6±3.0 kJ/mol
Flash Point: 389.9±32.9 °C
Index of Refraction: 1.629
Molar Refractivity: 103.9±0.3 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 3.12
ACD/LogD (pH 5.5): 1.76
ACD/BCF (pH 5.5): 7.50
ACD/KOC (pH 5.5): 78.40
ACD/LogD (pH 7.4): -0.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.23
Polar Surface Area: 156 Å2
Polarizability: 41.2±0.5 10-24cm3
Surface Tension: 65.9±3.0 dyne/cm
Molar Volume: 292.3±3.0 cm3

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