(2E)-1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-en-1-one

• ChemBase ID: 214053
• Molecular Formular: C25H29NO5
• Molecular Mass: 423.50146
• Monoisotopic Mass: 423.20457303
• SMILES: N1(C(=O)/C=C/c2cc3c(cc2OCC)CC(O3)C)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: CCOc1cc2CC(Oc2cc1/C=C/C(=O)N1CCc2c(C1)cc(c(c2)OC)OC)C
• InChI: InChI=1S/C25H29NO5/c1-5-30-21-13-19-10-16(2)31-22(19)12-18(21)6-7-25(27)26-9-8-17-11-23(28-3)24(29-4)14-20(17)15-26/h6-7,11-14,16H,5,8-10,15H2,1-4H3/b7-6+
• InChIKey: DLXHMVWEUIHYAB-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-en-1-one

Database IDs

• PubChem SID: 164269963
• PubChem CID: 6221886

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.7234142
• LogD (pH = 7.4): 3.7234435
• Log P: 3.7234437
• Molar Refractivity: 120.9275 cm^3
• Polarizability: 46.06598 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds