chempirical

Naphtholphthalein

C28H18O4CAS 596-01-0418.45 g/mol

Open in Covalent MOL file
OOHOOH
EsterLactonePhenol

Properties

Molecular formula
C28H18O4
Molar mass
418.45 g/mol
Exact mass
418.1205 Da
Melting point
254 °C
logP
5.87Crippen estimate
Polar surface area
66.8 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
2

Identifiers

CAS number
596-01-0
SMILES
O=C1OC(c2ccc(O)c3ccccc23)(c2ccc(O)c3ccccc23)c2ccccc21
InChIKey
HQHBAGKIEAOSNM-UHFFFAOYSA-N
InChI
InChI=1S/C28H18O4/c29-25-15-13-23(17-7-1-3-9-19(17)25)28(22-12-6-5-11-21(22)27(31)32-28)24-14-16-26(30)20-10-4-2-8-18(20)24/h1-16,29-30H

Weigh it out

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

Names and synonyms

12 names
  • 1(3H)-Isobenzofuranone, 3,3-bis(4-hydroxy-1-naphthalenyl)-
  • Phthalide, 3,3-bis(4-hydroxy-1-naphthyl)-
  • 1,1′-Naphthol-4,4′-phthalein
  • 3,3-Bis(4-hydroxy-1-naphthalenyl)-1(3H)-isobenzofuranone
  • α-Naphtholphthalein
  • Di-p-α-naphtholphthalide
  • p-α-Naphtholphthalein
  • 1-Naphtholphthalein
  • 3,3-Bis(4-hydroxy-1-naphthyl)-1,3-dihydroisobenzofuran-1-one
  • Naphtholphthalein blue
  • 3,3-Bis(4-hydroxy-1-naphthyl)phthalide
  • 3,3-Bis(4-hydroxynaphthalen-1-yl)-2-benzofuran-1-one

Work with Naphtholphthalein

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

Solvent red 72596-03-264 % similar P-Xylenolphthalein50984-88-860 % similar O-Cresolphthalein596-27-059 % similar Fluorescein2321-07-558 % similar Phenolphthalein77-09-857 % similar Dichlorofluorescein76-54-056 % similar Thymolphthalein125-20-253 % similar 3′,6′-Dichlorospiro[isobenzofuran-1(3H),9′-[9H]xanthen]-3-one630-88-651 % similar

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

Elsewhere

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