2-(1-benzofuran-2-carbonyl)-6,7-dimethoxy-1-methylidene-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 213174
• Molecular Formular: C21H19NO4
• Molecular Mass: 349.37986
• Monoisotopic Mass: 349.13140809
• SMILES: N1(C(=C)c2c(cc(c(c2)OC)OC)CC1)C(=O)c1oc2c(c1)cccc2
• Canonical SMILES: COc1cc2c(cc1OC)CCN(C2=C)C(=O)c1cc2c(o1)cccc2
• InChI: InChI=1S/C21H19NO4/c1-13-16-12-19(25-3)18(24-2)10-14(16)8-9-22(13)21(23)20-11-15-6-4-5-7-17(15)26-20/h4-7,10-12H,1,8-9H2,2-3H3
• InChIKey: DFTJBFCOJRGGDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-benzofuran-2-carbonyl)-6,7-dimethoxy-1-methylidene-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-(1-benzofuran-2-carbonyl)-6,7-dimethoxy-1-methylidene-3,4-dihydroisoquinoline

Database IDs

• PubChem SID: 164269084
• PubChem CID: 4966757

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0195878
• LogD (pH = 7.4): 3.0195878
• Log P: 3.0195878
• Molar Refractivity: 99.2597 cm^3
• Polarizability: 38.6397 Å^3
• Polar Surface Area: 51.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds