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1-(2,5-Difluoro-4-methoxybenzyl)-3-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydro-2-naphthalenyl)-2-thioxo-4,5-imidazolidinedione

ChemSpider ID: 11293049
Molecular Formula: C₂₆H₂₈F₂N₂O₃S
Monoisotopic mass: 486.178864 Da
Systematic name

1-(2,5-Difluoro-4-methoxybenzyl)-3-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydro-2-naphthalenyl)-2-thioxo-4,5-imidazolidinedione
SMILES and InChIs

SMILES:

Fc4cc(CN3C(=O)C(=O)N(c1cc2c(cc1C)C(C)(C)CCC2(C)C)C3=S)c(F)cc4OC Copied

Std. InChI:

InChI=1S/C26H28F2N2O3S/c1-14-9-16-17(26(4,5)8-7-25(16,2)3)11-20(14)30-23(32)22(31)29(24(30)34)13-15-10-19(28)21(33-6)12-18(15)27/h9-12H,7-8,13H2,1-6H3 Copied

Std. InChIKey:

KLAKLTKZWFIGPS-UHFFFAOYSA-N Copied

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Properties

Predicted - ACD/Labs
Predicted - ChemAxon

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	5.966	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	5.97	ACD/LogD (pH 7.4):	5.97
ACD/BCF (pH 5.5):	20158.83	ACD/BCF (pH 7.4):	20158.87
ACD/KOC (pH 5.5):	41949.05	ACD/KOC (pH 7.4):	41949.14
#H bond acceptors:	5	#H bond donors:	0
#Freely Rotating Bonds:	4	Polar Surface Area:	81.94 Å²
Index of Refraction:	1.624	Molar Refractivity:	129.269 cm³
Molar Volume:	366.045 cm³	Polarizability:	51.246 10^-24cm³
Surface Tension:	57.8530006408691 dyne/cm	Density:	1.329 g/cm³
Flash Point:	292.979 °C	Enthalpy of Vaporization:	84.351 kJ/mol
Boiling Point:	560.829 °C at 760 mmHg	Vapour Pressure:	0 mmHg at 25°C

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