methyl 2-(4-methylphenyl)-6,7-dihydro-5H-benzo[7]annulene-8-carboxylate

• ChemBase ID: 796213
• Molecular Formular: C20H20O2
• Molecular Mass: 292.3716
• Monoisotopic Mass: 292.14632988
• SMILES: c1c(ccc2CCCC(=Cc12)C(=O)OC)c1ccc(cc1)C
• Canonical SMILES: COC(=O)C1=Cc2cc(ccc2CCC1)c1ccc(cc1)C
• InChI: InChI=1S/C20H20O2/c1-14-6-8-16(9-7-14)17-11-10-15-4-3-5-18(20(21)22-2)13-19(15)12-17/h6-13H,3-5H2,1-2H3
• InChIKey: UKNVBLZRRRVWNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-methylphenyl)-6,7-dihydro-5H-benzo[7]annulene-8-carboxylate
• IUPAC Traditional name: methyl 3-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulene-6-carboxylate
• Synonyms: methyl 2-p-tolyl-6,7-dihydro-5H-benzo[7]annulene-8-carboxylate

Database IDs

• CAS Number: 274673-50-6

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.565775
• LogD (pH = 7.4): 5.565775
• Log P: 5.565775
• Molar Refractivity: 90.2035 cm^3
• Polarizability: 35.80055 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%