7-{[3-(5,5-dimethyl-4-oxo-4,5-dihydrofuran-2-yl)but-2-en-1-yl]oxy}-2H-chromen-2-one

• ChemBase ID: 127537
• Molecular Formular: C19H18O5
• Molecular Mass: 326.34322
• Monoisotopic Mass: 326.11542368
• SMILES: C/C(=C\COc1cc2c(cc1)ccc(=O)o2)/C1=CC(=O)C(O1)(C)C
• Canonical SMILES: O=c1ccc2c(o1)cc(cc2)OC/C=C(/C1=CC(=O)C(O1)(C)C)\C
• InChI: InChI=1S/C19H18O5/c1-12(15-11-17(20)19(2,3)24-15)8-9-22-14-6-4-13-5-7-18(21)23-16(13)10-14/h4-8,10-11H,9H2,1-3H3
• InChIKey: OUTLLBZGJYDUQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{[3-(5,5-dimethyl-4-oxo-4,5-dihydrofuran-2-yl)but-2-en-1-yl]oxy}-2H-chromen-2-one
• IUPAC Traditional name: geiparvarin
• Synonyms: Geiparvarin

Database IDs

• CAS Number: 36413-91-9
• PubChem SID: 162221856
• PubChem CID: 5910585
• Chemspider ID: 4743982
• MeSH Name: Geiparvarin
• Wikipedia Title: Geiparvarin

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0281186
• LogD (pH = 7.4): 3.0281186
• Log P: 3.0281186
• Molar Refractivity: 91.9334 cm^3
• Polarizability: 34.351204 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 533°C
• Density: 1.242 g/mL