4-{[(2E)-3-methyl-5-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)pent-2-en-1-yl]oxy}-1,2-dihydroquinolin-2-one

• ChemBase ID: 181241
• Molecular Formular: C22H29NO4
• Molecular Mass: 371.46996
• Monoisotopic Mass: 371.20965841
• SMILES: c1c(c2c([nH]c1=O)cccc2)OC/C=C(/CCC1OC(OC1(C)C)(C)C)\C
• Canonical SMILES: C/C(=C\COc1cc(=O)[nH]c2c1cccc2)/CCC1OC(OC1(C)C)(C)C
• InChI: InChI=1S/C22H29NO4/c1-15(10-11-19-21(2,3)27-22(4,5)26-19)12-13-25-18-14-20(24)23-17-9-7-6-8-16(17)18/h6-9,12,14,19H,10-11,13H2,1-5H3,(H,23,24)/b15-12+
• InChIKey: KSRUHPZOGHKBJG-NTCAYCPXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(2E)-3-methyl-5-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)pent-2-en-1-yl]oxy}-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 4-{[(2E)-3-methyl-5-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)pent-2-en-1-yl]oxy}-1H-quinolin-2-one

Database IDs

• PubChem SID: 164237151
• PubChem CID: 5338263

CALCULATED PROPERTIES

• Acid pKa: 13.022987
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5393689
• LogD (pH = 7.4): 3.539368
• Log P: 3.539369
• Molar Refractivity: 109.3981 cm^3
• Polarizability: 41.188683 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds