2'-(4-Chlorobenzylamino)-6'-(dibutylamino)spiro(isobenzofuran-1(3H)-9'(9H)-xanthene)-3-one
Basic information
- CAS
85223-19-4- Standard SMILES
CCCCN(CCCC)c1ccc2c(c1)Oc1ccc(NCc3ccc(Cl)cc3)cc1C21OC(=O)c2ccccc21- InChIKey
HJGRSTDOFHSZIU-UHFFFAOYSA-N- Molecular formula
- C35H35ClN2O3
- Average molar mass
- 567.1 g/mol
- Monoisotopic mass
- 566.2336207
Names & identifiers
- Preferred name
- 2'-(4-Chlorobenzylamino)-6'-(dibutylamino)spiro(isobenzofuran-1(3H)-9'(9H)-xanthene)-3-one
- IUPAC
- 2'-[(4-chlorophenyl)methylamino]-6'-(dibutylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
- English name
- 2'-(4-chlorobenzylamino)-6'-(dibutylamino)spiro[isobenzofuran-1(3H)-9'[9H]-xanthene]-3-one
- Molecular formula
- C35H35ClN2O3
- Molecular weight
- 567.12
Names & synonyms
85223-19-4EINECS 286-373-22'-(4-Chlorobenzylamino)-6'-(dibutylamino)spiro(isobenzofuran-1(3H)-9'(9H)-xanthene)-3-oneHJGRSTDOFHSZIU-UHFFFAOYSA-NDTXSID6010057002'-{[(4-Chlorophenyl)methyl]amino}-6'-(dibutylamino)-3H-spiro[[2]benzofuran-1,9'-xanthen]-3-one2'-{[(4-Chlorophenyl)methyl]amino}-6'-(dibutylamino)-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one2'-(4-Chlorobenzylamino)-6'-dibutylaminospiro[phthalide-3,9'-[9H]xanthene]2'-(4-chlorobenzylamino)-6'-(dibutylamino)spiro[isobenzofuran-1(3H)-9'[9H]-xanthene]-3-oneSpiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, 2'-[[(4-chlorophenyl)methyl]amino]-6'-(dibutylamino)-
Database identifiers
- CAS
85223-19-4- PubChem CID
- 44153134
- DTXSID
DTXSID601005700- EC Number
- 286-373-2
- Nikkaji
- J42.316E
Properties
Computed structural properties
- XLogP
- 8.9
- Topological polar surface area
- 50.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 10
- Heavy atoms
- 41
- Formal charge
- 0
- Complexity
- 856
Physicochemical properties
- Boiling point
- 734.1 · 734.1±60.0 °C(Predicted)
- Density
- 1.28 · 1.28±0.1 g/cm3(Predicted)
- pka
- 4.86 · 4.86±0.20(Predicted)
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Compound notes
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