chempirical

Bifendate

C20H18O10CAS 73536-69-3418.35 g/mol

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AcetalEsterEther

Properties

Molecular formula
C20H18O10
Molar mass
418.35 g/mol
Exact mass
418.0900 Da
Melting point
179–181 °C
logP
2.40Crippen estimate
Polar surface area
108.0 Ų
H-bond donors / acceptors
0 / 10
Rotatable bonds
5

Identifiers

CAS number
73536-69-3
SMILES
COC(=O)c1cc(OC)c2c(c1-c1c(C(=O)OC)cc(OC)c3c1OCO3)OCO2
InChIKey
JMZOMFYRADAWOG-UHFFFAOYSA-N
InChI
InChI=1S/C20H18O10/c1-23-11-5-9(19(21)25-3)13(17-15(11)27-7-29-17)14-10(20(22)26-4)6-12(24-2)16-18(14)30-8-28-16/h5-6H,7-8H2,1-4H3

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Names and synonyms

9 names
  • [4,4′-Bi-1,3-benzodioxole]-5,5′-dicarboxylic acid, 7,7′-dimethoxy-, 5,5′-dimethyl ester
  • [4,4′-Bi-1,3-benzodioxole]-5,5′-dicarboxylic acid, 7,7′-dimethoxy-, dimethyl ester
  • DDB
  • Dimethyl 4,4′-dimethoxy-5,6,5′,6′-di(methylenedioxy)biphenyl-2,2′-dicarboxylate
  • DDB (pharmaceutical)
  • α-DDB
  • Dimethyl dicarboxylate biphenyl
  • Diphenyl dimethyl bicarboxylate
  • Bifendatatum

Work with Bifendate

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

Methyl 2-amino-3,4,5-trimethoxybenzoate5035-82-555 % similar Methyl 6-amino-3,4-dimethoxybenzoate26759-46-654 % similar Methyl 3,4,5-trimethoxybenzoate1916-07-051 % similar Methyl 2,4-dimethoxybenzoate2150-41-648 % similar Methyl 2-methoxybenzoate606-45-148 % similar Tetramethyl pyromellitate635-10-946 % similar Methyl 3,4-dimethoxy-6-nitrobenzoate26791-93-546 % similar Methyl 4-bromo-2-methoxybenzoate139102-34-445 % similar

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

Same formula

Salvianolic acid D142998-47-8 (S,S)-Di-P-anisoyltartaric acid191605-10-4 Juglanin5041-67-8 (R,R)-Di-P-anisoyltartaric acid50583-51-2

Elsewhere

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