methyl 3-(4-methylphenyl)-5-oxo-6,7,8,9-tetrahydro-5H-benzo[7]annulene-6-carboxylate

• ChemBase ID: 796211
• Molecular Formular: C20H20O3
• Molecular Mass: 308.371
• Monoisotopic Mass: 308.1412445
• SMILES: c1cc(cc2C(=O)C(CCCc12)C(=O)OC)c1ccc(cc1)C
• Canonical SMILES: COC(=O)C1CCCc2c(C1=O)cc(cc2)c1ccc(cc1)C
• InChI: InChI=1S/C20H20O3/c1-13-6-8-14(9-7-13)16-11-10-15-4-3-5-17(20(22)23-2)19(21)18(15)12-16/h6-12,17H,3-5H2,1-2H3
• InChIKey: GJJJEVREGPXSJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 350022-60-5

CALCULATED PROPERTIES

• Acid pKa: 10.289365
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.7669063
• LogD (pH = 7.4): 4.7663608
• Log P: 4.766913
• Molar Refractivity: 90.1659 cm^3
• Polarizability: 35.961113 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%