2,2,4-trimethyl-1,2-dihydroquinolin-6-yl 3,4-dimethoxybenzoate

• ChemBase ID: 182230
• Molecular Formular: C21H23NO4
• Molecular Mass: 353.41162
• Monoisotopic Mass: 353.16270822
• SMILES: C1(=CC(Nc2c1cc(OC(=O)c1cc(c(cc1)OC)OC)cc2)(C)C)C
• Canonical SMILES: COc1cc(ccc1OC)C(=O)Oc1ccc2c(c1)C(=CC(N2)(C)C)C
• InChI: InChI=1S/C21H23NO4/c1-13-12-21(2,3)22-17-8-7-15(11-16(13)17)26-20(23)14-6-9-18(24-4)19(10-14)25-5/h6-12,22H,1-5H3
• InChIKey: XTNDQFHZAMBZPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,4-trimethyl-1,2-dihydroquinolin-6-yl 3,4-dimethoxybenzoate
• IUPAC Traditional name: 2,2,4-trimethyl-1H-quinolin-6-yl 3,4-dimethoxybenzoate

Database IDs

• PubChem SID: 164238140
• PubChem CID: 993947

CALCULATED PROPERTIES

• Acid pKa: 19.264917
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.131095
• LogD (pH = 7.4): 4.149565
• Log P: 4.149806
• Molar Refractivity: 103.1933 cm^3
• Polarizability: 38.802124 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds