5,6-dimethoxy-2-[(pyridin-4-yl)methylidene]-2,3-dihydro-1H-inden-1-one

• ChemBase ID: 797482
• Molecular Formular: C17H15NO3
• Molecular Mass: 281.3059
• Monoisotopic Mass: 281.10519335
• SMILES: C1(=O)C(=Cc2ccncc2)Cc2cc(c(cc12)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)CC(=Cc1ccncc1)C2=O
• InChI: InChI=1S/C17H15NO3/c1-20-15-9-12-8-13(7-11-3-5-18-6-4-11)17(19)14(12)10-16(15)21-2/h3-7,9-10H,8H2,1-2H3
• InChIKey: SUVQWDLUAIFZKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethoxy-2-[(pyridin-4-yl)methylidene]-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 5,6-dimethoxy-2-(pyridin-4-ylmethylidene)-3H-inden-1-one
• Synonyms: 5,6-Dimethoxy-2-(pyridine-4-yl)methylene-indan-1-one

Database IDs

• CAS Number: 4803-74-1

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2353837
• LogD (pH = 7.4): 2.3561394
• Log P: 2.3579876
• Molar Refractivity: 80.6416 cm^3
• Polarizability: 30.573917 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%