2,2′-[2-(Methoxycarbonyl)-1,4-phenylene] bis[6-[[[4-[(1-oxo-2-propen-1-yl)oxy]butoxy]carbonyl]oxy]-2-naphthalenecarboxylate]

C₄₆H₄₀O₁₆CAS 914918-26-6848.81 g/mol

Open in Covalent MOL file

Alkene Carbonate Ester

Properties

Molecular formula: C₄₆H₄₀O₁₆
Molar mass: 848.81 g/mol
Exact mass: 848.2316 Da
logP: 8.27Crippen estimate
Polar surface area: 202.6 Å²
H-bond donors / acceptors: 0 / 16
Rotatable bonds: 19

Identifiers

CAS number

914918-26-6

SMILES

C=CC(=O)OCCCCOC(=O)Oc1ccc2cc(C(=O)Oc3ccc(OC(=O)c4ccc5cc(OC(=O)OCCCCOC(=O)C=C)ccc5c4)c(C(=O)OC)c3)ccc2c1

InChIKey

OTLUQGRIZUTBMU-UHFFFAOYSA-N

InChI

InChI=1S/C46H40O16/c1-4-40(47)55-20-6-8-22-57-45(52)60-35-16-14-29-24-33(12-10-31(29)26-35)42(49)59-37-18-19-39(38(28-37)44(51)54-3)62-43(50)34-13-11-32-27-36(17-15-30(32)25-34)61-46(53)58-23-9-7-21-56-41(48)5-2/h4-5,10-19,24-28H,1-2,6-9,20-23H2,3H3

Weigh it out

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

Names and synonyms

2 names

2-Naphthalenecarboxylic acid, 6-[[[4-[(1-oxo-2-propen-1-yl)oxy]butoxy]carbonyl]oxy]-, 2,2′-[2-(methoxycarbonyl)-1,4-phenylene] ester
2-Naphthalenecarboxylic acid, 6-[[[4-[(1-oxo-2-propenyl)oxy]butoxy]carbonyl]oxy]-, 2-(methoxycarbonyl)-1,4-phenylene ester

Work with 2,2′-[2-(Methoxycarbonyl)-1,4-phenylene] bis[6-[[[4-[(1-oxo-2-propen-1-yl)oxy]butoxy]carbonyl]oxy]-2-naphthalenecarboxylate]

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-[[[4-[(1-oxo-2-propen-1-yl)oxy]butoxy]carbonyl]oxy]benzoate]187585-64-465 % similar 1,1′-(2-Methyl-1,4-phenylene) bis[4-[[6-[(1-oxo-2-propen-1-yl)oxy]hexyl]oxy]benzoate]125248-71-754 % similar 4-Methoxyphenyl 4-[[6-[(1-oxo-2-propen-1-yl)oxy]hexyl]oxy]benzoate82200-53-149 % similar 4-Cyanophenyl 4-[[6-[(1-oxo-2-propen-1-yl)oxy]hexyl]oxy]benzoate83847-14-743 % similar 4-((11-(Acryloyloxy)undecyl)oxy)benzoic acid106620-90-039 % similar 4-[[6-[(1-Oxo-2-propen-1-yl)oxy]hexyl]oxy]benzoic acid83883-26-539 % similar 2,6-Dimethyl 2,6-naphthalenedicarboxylate840-65-337 % similar Methyl 2-naphthoate2459-25-835 % similar

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

Elsewhere

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