(3Z)-3-(2H8)butylidene-1,3-dihydro-2-benzofuran-1-one

• ChemBase ID: 163447
• Molecular Formular: C12H12O2
• Molecular Mass: 188.22248
• Monoisotopic Mass: 188.08372962
• SMILES: c1ccc2c(c1)C(=O)O/C/2=C\CCC
• Canonical SMILES: CCC/C=C/1\OC(=O)c2c1cccc2
• InChI: InChI=1S/C12H12O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-8H,2-3H2,1H3/b11-8-
• InChIKey: WMBOCUXXNSOQHM-FLIBITNWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3Z)-3-(^2H₈)butylidene-1,3-dihydro-2-benzofuran-1-one
• IUPAC Traditional name: (3Z)-3-(^2H₈)butylidene-2-benzofuran-1-one
• Synonyms: 3-(Butylidene-d8)-1(3H)-isobenzofuranone; Butylidenephthalide-d8; Ligusticum-d8 Lactone; NSC 325307-d8; 3-Butylidene Phthalide-d8

Database IDs

• PubChem SID: 162257582
• PubChem CID: 71314437

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0239282
• LogD (pH = 7.4): 3.0239282
• Log P: 3.0239282
• Molar Refractivity: 56.2761 cm^3
• Polarizability: 21.209032 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B692252

Labelled 3-Butylidenephthalide (B692250). 3-Butylidenephthalide is a phthalide derivative useful for control of sensation disorder and olfaction disorder.

REFERENCES

• ujii, S., et al.: J. Exp. Med., 199, 1607 (2004)
• Kaisho, T., et al.: Trends Immunol., 29, 329 (2004)
• Yu, Y., et al.: Eur. J. Immunol., 39, 2482 (2004)