propan-2-yl 3-[(1Z)-3,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-1-ylidene]-2-oxopropanoate

• ChemBase ID: 181839
• Molecular Formular: C17H21NO3
• Molecular Mass: 287.35354
• Monoisotopic Mass: 287.15214354
• SMILES: C\1(=C/C(=O)C(=O)OC(C)C)/NC(Cc2c1cccc2)(C)C
• Canonical SMILES: CC(OC(=O)C(=O)/C=C/1\NC(C)(C)Cc2c1cccc2)C
• InChI: InChI=1S/C17H21NO3/c1-11(2)21-16(20)15(19)9-14-13-8-6-5-7-12(13)10-17(3,4)18-14/h5-9,11,18H,10H2,1-4H3/b14-9-
• InChIKey: SUFGTGBMMKUFLL-ZROIWOOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 3-[(1Z)-3,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-1-ylidene]-2-oxopropanoate
• IUPAC Traditional name: isopropyl 3-[(1Z)-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene]-2-oxopropanoate

Database IDs

• PubChem SID: 164237749
• PubChem CID: 2249050

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3565516
• LogD (pH = 7.4): 3.3568058
• Log P: 3.3568091
• Molar Refractivity: 83.0334 cm^3
• Polarizability: 31.577442 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds