4-{1-[4-(butanoyloxy)phenyl]-3-oxo-1,3-dihydro-2-benzofuran-1-yl}phenyl butanoate

• ChemBase ID: 102299
• Molecular Formular: C28H26O6
• Molecular Mass: 458.50244
• Monoisotopic Mass: 458.17293855
• SMILES: CCCC(=O)Oc1ccc(cc1)C1(OC(=O)c2c1cccc2)c1ccc(OC(=O)CCC)cc1
• Canonical SMILES: CCCC(=O)Oc1ccc(cc1)C1(OC(=O)c2c1cccc2)c1ccc(cc1)OC(=O)CCC
• InChI: InChI=1S/C28H26O6/c1-3-7-25(29)32-21-15-11-19(12-16-21)28(24-10-6-5-9-23(24)27(31)34-28)20-13-17-22(18-14-20)33-26(30)8-4-2/h5-6,9-18H,3-4,7-8H2,1-2H3
• InChIKey: JKODXQNSKLMPQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[4-(butanoyloxy)phenyl]-3-oxo-1,3-dihydro-2-benzofuran-1-yl}phenyl butanoate
• IUPAC Traditional name: 4-{1-[4-(butanoyloxy)phenyl]-3-oxo-2-benzofuran-1-yl}phenyl butanoate
• Synonyms: PHENOLPHTHALEIN DIBUTYRATE

Database IDs

• CAS Number: 62625-15-4
• EC Number: 263-646-4
• PubChem SID: 162089272
• PubChem CID: 98158

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.465163
• LogD (pH = 7.4): 6.465163
• Log P: 6.465163
• Molar Refractivity: 127.7961 cm^3
• Polarizability: 49.403316 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02101046

Phenolphthalein Free