2-oxo-2-phenylethyl 6H,7H,8H,9H,10H,11H,12H,13H,14H,15H-cyclododeca[b]quinoline-16-carboxylate

• ChemBase ID: 188863
• Molecular Formular: C28H31NO3
• Molecular Mass: 429.55064
• Monoisotopic Mass: 429.23039386
• SMILES: c1(c2c(nc3c1cccc3)CCCCCCCCCC2)C(=O)OCC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)COC(=O)c1c2CCCCCCCCCCc2nc2c1cccc2
• InChI: InChI=1S/C28H31NO3/c30-26(21-14-8-7-9-15-21)20-32-28(31)27-22-16-10-5-3-1-2-4-6-11-18-24(22)29-25-19-13-12-17-23(25)27/h7-9,12-15,17,19H,1-6,10-11,16,18,20H2
• InChIKey: WGMNSRXQYLPVSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-2-phenylethyl 6H,7H,8H,9H,10H,11H,12H,13H,14H,15H-cyclododeca[b]quinoline-16-carboxylate
• IUPAC Traditional name: 2-oxo-2-phenylethyl 6H,7H,8H,9H,10H,11H,12H,13H,14H,15H-cyclododeca[b]quinoline-16-carboxylate

Database IDs

• PubChem SID: 164244773
• PubChem CID: 1610054

CALCULATED PROPERTIES

• Acid pKa: 13.716645
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 7.354401
• LogD (pH = 7.4): 7.3601084
• Log P: 7.360182
• Molar Refractivity: 126.5707 cm^3
• Polarizability: 50.42669 Å^3
• Polar Surface Area: 56.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds