6-methoxy-1-(2-methylpropyl)-2-oxo-1,2-dihydroquinoline-3-carbaldehyde

• ChemBase ID: 121707
• Molecular Formular: C15H17NO3
• Molecular Mass: 259.30038
• Monoisotopic Mass: 259.12084341
• SMILES: n1(c(=O)c(cc2c1ccc(c2)OC)C=O)CC(C)C
• Canonical SMILES: O=Cc1cc2cc(OC)ccc2n(c1=O)CC(C)C
• InChI: InChI=1S/C15H17NO3/c1-10(2)8-16-14-5-4-13(19-3)7-11(14)6-12(9-17)15(16)18/h4-7,9-10H,8H2,1-3H3
• InChIKey: CGOZEGCQMQYSKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-1-(2-methylpropyl)-2-oxo-1,2-dihydroquinoline-3-carbaldehyde
• IUPAC Traditional name: 6-methoxy-1-(2-methylpropyl)-2-oxoquinoline-3-carbaldehyde
• Synonyms: 1-isobutyl-6-methoxy-2-oxo-1,2-dihydroquinoline-3-carbaldehyde

Database IDs

• PubChem SID: 162216060
• PubChem CID: 4914633

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9764671
• LogD (pH = 7.4): 1.9764671
• Log P: 1.9764671
• Molar Refractivity: 73.7514 cm^3
• Polarizability: 27.946674 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true