chempirical

Neobavaisoflavone

C20H18O4CAS 41060-15-5322.36 g/mol

Open in Covalent MOL file
OOHOHO
AlkenePhenol

Properties

Molecular formula
C20H18O4
Molar mass
322.36 g/mol
Exact mass
322.1205 Da
Melting point
189–191 °C
logP
4.38Crippen estimate
Polar surface area
70.7 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
3

Identifiers

CAS number
41060-15-5
SMILES
CC(C)=CCc1cc(-c2coc3cc(O)ccc3c2=O)ccc1O
InChIKey
OBGPEBYHGIUFBN-UHFFFAOYSA-N
InChI
InChI=1S/C20H18O4/c1-12(2)3-4-14-9-13(5-8-18(14)22)17-11-24-19-10-15(21)6-7-16(19)20(17)23/h3,5-11,21-22H,4H2,1-2H3

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Names and synonyms

3 names
  • 4H-1-Benzopyran-4-one, 7-hydroxy-3-[4-hydroxy-3-(3-methyl-2-buten-1-yl)phenyl]-
  • 4H-1-Benzopyran-4-one, 7-hydroxy-3-[4-hydroxy-3-(3-methyl-2-butenyl)phenyl]-
  • 7-Hydroxy-3-[4-hydroxy-3-(3-methyl-2-buten-1-yl)phenyl]-4H-1-benzopyran-4-one

Work with Neobavaisoflavone

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

3′,4′,7-Trihydroxyisoflavone485-63-264 % similar Daidzein486-66-858 % similar Calycosin20575-57-957 % similar Psoralidin18642-23-456 % similar 7-Hydroxyisoflavone13057-72-253 % similar 6,7,4′-Trihydroxyisoflavone17817-31-153 % similar Formononetin485-72-353 % similar 3-(2,2-Dimethyl-2H-1-benzopyran-6-yl)-7-hydroxy-4H-1-benzopyran-4-one53947-92-549 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook