2'-amino-9'-hydroxy-3H-12'-oxaspiro[2-benzofuran-1,5'-tetraphene]-3-one

• ChemBase ID: 129439
• Molecular Formular: C24H15NO4
• Molecular Mass: 381.3802
• Monoisotopic Mass: 381.10010797
• SMILES: O=C1OC2(c3c1cccc3)c1ccc(N)cc1Oc1c2ccc2c1ccc(O)c2
• Canonical SMILES: Nc1ccc2c(c1)Oc1c(C32OC(=O)c2c3cccc2)ccc2c1ccc(c2)O
• InChI: InChI=1S/C24H15NO4/c25-14-6-10-19-21(12-14)28-22-16-8-7-15(26)11-13(16)5-9-20(22)24(19)18-4-2-1-3-17(18)23(27)29-24/h1-12,26H,25H2
• InChIKey: DYPYMMHZGRPOCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2'-amino-9'-hydroxy-3H-12'-oxaspiro[2-benzofuran-1,5'-tetraphene]-3-one
• IUPAC Traditional name: 2'-amino-9'-hydroxy-12'-oxaspiro[2-benzofuran-1,5'-tetraphene]-3-one
• Synonyms: Seminaphtharhodafluorescein; Seminaphthorhodafluor; Seminaphtharhodafluor

Database IDs

• CAS Number: 153967-04-5
• PubChem SID: 162223733
• PubChem CID: 71308270
• Wikipedia Title: Seminaphtharhodafluor

CALCULATED PROPERTIES

• Acid pKa: 9.74665
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.3407326
• LogD (pH = 7.4): 4.3424735
• Log P: 4.344459
• Molar Refractivity: 110.3898 cm^3
• Polarizability: 42.446526 Å^3
• Polar Surface Area: 81.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true