5-(4-methoxybenzoyl)-6,6,8-trimethyl-2H,5H,6H-[1,3]dioxolo[4,5-g]quinoline

• ChemBase ID: 208762
• Molecular Formular: C21H21NO4
• Molecular Mass: 351.39574
• Monoisotopic Mass: 351.14705816
• SMILES: N1(c2c(C(=CC1(C)C)C)cc1c(c2)OCO1)C(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)N1c2cc3OCOc3cc2C(=CC1(C)C)C
• InChI: InChI=1S/C21H21NO4/c1-13-11-21(2,3)22(20(23)14-5-7-15(24-4)8-6-14)17-10-19-18(9-16(13)17)25-12-26-19/h5-11H,12H2,1-4H3
• InChIKey: QXRYUGUMVPEQQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methoxybenzoyl)-6,6,8-trimethyl-2H,5H,6H-[1,3]dioxolo[4,5-g]quinoline
• IUPAC Traditional name: 5-(4-methoxybenzoyl)-6,6,8-trimethyl-2H-[1,3]dioxolo[4,5-g]quinoline

Database IDs

• PubChem SID: 164264672
• PubChem CID: 1785228

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.752448
• LogD (pH = 7.4): 3.752448
• Log P: 3.752448
• Molar Refractivity: 99.1497 cm^3
• Polarizability: 38.064022 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds