8-hexyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl 2-(phenylformamido)acetate

• ChemBase ID: 185225
• Molecular Formular: C27H29NO5
• Molecular Mass: 447.52286
• Monoisotopic Mass: 447.20457303
• SMILES: c12c3c(oc(=O)c1CCC2)cc(c(c3)CCCCCC)OC(=O)CNC(=O)c1ccccc1
• Canonical SMILES: CCCCCCc1cc2c(cc1OC(=O)CNC(=O)c1ccccc1)oc(=O)c1c2CCC1
• InChI: InChI=1S/C27H29NO5/c1-2-3-4-6-12-19-15-22-20-13-9-14-21(20)27(31)33-24(22)16-23(19)32-25(29)17-28-26(30)18-10-7-5-8-11-18/h5,7-8,10-11,15-16H,2-4,6,9,12-14,17H2,1H3,(H,28,30)
• InChIKey: PSBRYQKGJZODSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-hexyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl 2-(phenylformamido)acetate
• IUPAC Traditional name: 8-hexyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl 2-(phenylformamido)acetate

Database IDs

• PubChem SID: 164241135
• PubChem CID: 1794816

CALCULATED PROPERTIES

• Acid pKa: 14.934126
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.551564
• LogD (pH = 7.4): 5.551564
• Log P: 5.551564
• Molar Refractivity: 125.6391 cm^3
• Polarizability: 48.31985 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds