chempirical

Sofalcone

C27H30O6CAS 64506-49-6450.53 g/mol

Open in Covalent MOL file
OOOOOHO
AlkeneCarboxylic acidEtherKetone

Properties

Molecular formula
C27H30O6
Molar mass
450.53 g/mol
Exact mass
450.2042 Da
Melting point
143–144 °C
logP
5.74Crippen estimate
Polar surface area
82.1 Ų
H-bond donors / acceptors
1 / 5
Rotatable bonds
12

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
64506-49-6
SMILES
CC(C)=CCOc1ccc(C=CC(=O)c2ccc(OCC=C(C)C)cc2OCC(=O)O)cc1
InChIKey
GFWRVVCDTLRWPK-UHFFFAOYSA-N
InChI
InChI=1S/C27H30O6/c1-19(2)13-15-31-22-8-5-21(6-9-22)7-12-25(28)24-11-10-23(32-16-14-20(3)4)17-26(24)33-18-27(29)30/h5-14,17H,15-16,18H2,1-4H3,(H,29,30)

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Names and synonyms

5 names
  • Acetic acid, 2-[5-[(3-methyl-2-buten-1-yl)oxy]-2-[3-[4-[(3-methyl-2-buten-1-yl)oxy]phenyl]-1-oxo-2-propen-1-yl]phenoxy]-
  • Acetic acid, [5-[(3-methyl-2-butenyl)oxy]-2-[3-[4-[(3-methyl-2-butenyl)oxy]phenyl]-1-oxo-2-propenyl]phenoxy]-
  • 2-[5-[(3-Methyl-2-buten-1-yl)oxy]-2-[3-[4-[(3-methyl-2-buten-1-yl)oxy]phenyl]-1-oxo-2-propen-1-yl]phenoxy]acetic acid
  • SU 88
  • Solon

Work with Sofalcone

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

Ethyl 2-(2-acetyl-5-((3-methylbut-2-en-1-yl)oxy)phenoxy)acetate64506-46-352 % similar 4'-(3-Methyl-2-butyenyloxy)benzaldehyde28090-12-245 % similar 4′-O-Methylbavachalcone20784-60-543 % similar (4-Formylphenoxy)acetic acid22042-71-343 % similar 3,4-Xylyloxyacetic acid13335-73-442 % similar 4-Acetylphenoxyacetic acid1878-81-542 % similar Isobavachalcone20784-50-342 % similar 2,2′-[1,4-Phenylenebis(oxy)]bis[acetic acid]2245-53-641 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook