chempirical

1,1′-(2-Methyl-1,4-phenylene) bis[4-[[[4-[(1-oxo-2-propen-1-yl)oxy]butoxy]carbonyl]oxy]benzoate]

C37H36O14CAS 187585-64-4704.68 g/mol

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AlkeneCarbonateEster

Properties

Molecular formula
C37H36O14
Molar mass
704.68 g/mol
Exact mass
704.2105 Da
logP
6.48Crippen estimate
Polar surface area
176.3 Ų
H-bond donors / acceptors
0 / 14
Rotatable bonds
18

Identifiers

CAS number
187585-64-4
SMILES
C=CC(=O)OCCCCOC(=O)Oc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OC(=O)OCCCCOC(=O)C=C)cc3)c(C)c2)cc1
InChIKey
ZKBUNGNDTCOGEU-UHFFFAOYSA-N
InChI
InChI=1S/C37H36O14/c1-4-32(38)44-20-6-8-22-46-36(42)49-28-14-10-26(11-15-28)34(40)48-30-18-19-31(25(3)24-30)51-35(41)27-12-16-29(17-13-27)50-37(43)47-23-9-7-21-45-33(39)5-2/h4-5,10-19,24H,1-2,6-9,20-23H2,3H3

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Type any one amount. The others follow from the molar mass.

Names and synonyms

6 names
  • Benzoic acid, 4-[[[4-[(1-oxo-2-propen-1-yl)oxy]butoxy]carbonyl]oxy]-, 1,1′-(2-methyl-1,4-phenylene) ester
  • Benzoic acid, 4-[[[4-[(1-oxo-2-propenyl)oxy]butoxy]carbonyl]oxy]-, 2-methyl-1,4-phenylene ester
  • Paliocolor LC 242
  • LC 242
  • HCM 002
  • [3-Methyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate

Work with 1,1′-(2-Methyl-1,4-phenylene) bis[4-[[[4-[(1-oxo-2-propen-1-yl)oxy]butoxy]carbonyl]oxy]benzoate]

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1,1′-(2-Methyl-1,4-phenylene) bis[4-[[6-[(1-oxo-2-propen-1-yl)oxy]hexyl]oxy]benzoate]125248-71-780 % similar 2,2′-[2-(Methoxycarbonyl)-1,4-phenylene] bis[6-[[[4-[(1-oxo-2-propen-1-yl)oxy]butoxy]carbonyl]oxy]-2-naphthalenecarboxylate]914918-26-665 % similar 4-Methoxyphenyl 4-[[6-[(1-oxo-2-propen-1-yl)oxy]hexyl]oxy]benzoate82200-53-157 % similar 4-Cyanophenyl 4-[[6-[(1-oxo-2-propen-1-yl)oxy]hexyl]oxy]benzoate83847-14-752 % similar 4-((11-(Acryloyloxy)undecyl)oxy)benzoic acid106620-90-043 % similar 4-[[6-[(1-Oxo-2-propen-1-yl)oxy]hexyl]oxy]benzoic acid83883-26-543 % similar 1,4-Butylene glycol diacrylate1070-70-839 % similar 1,6-Hexanediol diacrylate13048-33-438 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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