(2E)-1-(6,7-dimethoxy-1-methylidene-1,2,3,4-tetrahydroisoquinolin-2-yl)-3-(3-methoxyphenyl)prop-2-en-1-one

• ChemBase ID: 213134
• Molecular Formular: C22H23NO4
• Molecular Mass: 365.42232
• Monoisotopic Mass: 365.16270822
• SMILES: N1(C(=C)c2c(cc(c(c2)OC)OC)CC1)C(=O)/C=C/c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)/C=C/C(=O)N1CCc2c(C1=C)cc(c(c2)OC)OC
• InChI: InChI=1S/C22H23NO4/c1-15-19-14-21(27-4)20(26-3)13-17(19)10-11-23(15)22(24)9-8-16-6-5-7-18(12-16)25-2/h5-9,12-14H,1,10-11H2,2-4H3/b9-8+
• InChIKey: MFSWNRCVKIZJCI-CMDGGOBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-(6,7-dimethoxy-1-methylidene-1,2,3,4-tetrahydroisoquinolin-2-yl)-3-(3-methoxyphenyl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-(6,7-dimethoxy-1-methylidene-3,4-dihydroisoquinolin-2-yl)-3-(3-methoxyphenyl)prop-2-en-1-one

Database IDs

• PubChem SID: 164269044
• PubChem CID: 6236074

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2880495
• LogD (pH = 7.4): 3.2880495
• Log P: 3.2880495
• Molar Refractivity: 106.75 cm^3
• Polarizability: 40.502304 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds