4-(4-methoxyphenyl)-1,7,7-trimethyl-1,2,3,4,5,6,7,8-octahydroquinoline-2,5-dione

• ChemBase ID: 181052
• Molecular Formular: C19H23NO3
• Molecular Mass: 313.39082
• Monoisotopic Mass: 313.1677936
• SMILES: C12=C(N(C(=O)CC1c1ccc(cc1)OC)C)CC(CC2=O)(C)C
• Canonical SMILES: COc1ccc(cc1)C1CC(=O)N(C2=C1C(=O)CC(C2)(C)C)C
• InChI: InChI=1S/C19H23NO3/c1-19(2)10-15-18(16(21)11-19)14(9-17(22)20(15)3)12-5-7-13(23-4)8-6-12/h5-8,14H,9-11H2,1-4H3
• InChIKey: LSJKYVWSRMPMMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxyphenyl)-1,7,7-trimethyl-1,2,3,4,5,6,7,8-octahydroquinoline-2,5-dione
• IUPAC Traditional name: 4-(4-methoxyphenyl)-1,7,7-trimethyl-3,4,6,8-tetrahydroquinoline-2,5-dione

Database IDs

• PubChem SID: 164236962
• PubChem CID: 3262366

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1026149
• LogD (pH = 7.4): 2.1026149
• Log P: 2.1026149
• Molar Refractivity: 90.0963 cm^3
• Polarizability: 34.523037 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds