4-oxo-8-propyl-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl 2-(4-methylbenzenesulfonamido)-3-phenylpropanoate

• ChemBase ID: 183734
• Molecular Formular: C31H31NO6S
• Molecular Mass: 545.64594
• Monoisotopic Mass: 545.18720872
• SMILES: S(=O)(=O)(NC(C(=O)Oc1cc2c(c3c(c(=O)o2)CCC3)cc1CCC)Cc1ccccc1)c1ccc(cc1)C
• Canonical SMILES: CCCc1cc2c(cc1OC(=O)C(NS(=O)(=O)c1ccc(cc1)C)Cc1ccccc1)oc(=O)c1c2CCC1
• InChI: InChI=1S/C31H31NO6S/c1-3-8-22-18-26-24-11-7-12-25(24)30(33)38-29(26)19-28(22)37-31(34)27(17-21-9-5-4-6-10-21)32-39(35,36)23-15-13-20(2)14-16-23/h4-6,9-10,13-16,18-19,27,32H,3,7-8,11-12,17H2,1-2H3
• InChIKey: BPKLDKRUGJQLGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-8-propyl-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl 2-(4-methylbenzenesulfonamido)-3-phenylpropanoate
• IUPAC Traditional name: 4-oxo-8-propyl-1H,2H,3H-cyclopenta[c]chromen-7-yl 2-(4-methylbenzenesulfonamido)-3-phenylpropanoate

Database IDs

• PubChem SID: 164239644
• PubChem CID: 4435536

CALCULATED PROPERTIES

• Acid pKa: 10.360466
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 6.7117558
• LogD (pH = 7.4): 6.7113395
• Log P: 6.711761
• Molar Refractivity: 149.0697 cm^3
• Polarizability: 58.43566 Å^3
• Polar Surface Area: 98.77 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds