3-(4-chlorophenyl)-2-{2-[2-(2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)acetamido]acetamido}propanoic acid

• ChemBase ID: 214884
• Molecular Formular: C29H28ClN3O8
• Molecular Mass: 582.00092
• Monoisotopic Mass: 581.15649255
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCC(=O)NCC(=O)NC(C(=O)O)Cc1ccc(Cl)cc1)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C(NCC(=O)NC(C(=O)O)Cc1ccc(cc1)Cl)CNC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C
• InChI: InChI=1S/C29H28ClN3O8/c1-14-13-40-26-16(3)27-20(9-19(14)26)15(2)21(29(39)41-27)10-23(34)31-11-24(35)32-12-25(36)33-22(28(37)38)8-17-4-6-18(30)7-5-17/h4-7,9,13,22H,8,10-12H2,1-3H3,(H,31,34)(H,32,35)(H,33,36)(H,37,38)
• InChIKey: CYYKUKSEFQOISX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-2-{2-[2-(2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)acetamido]acetamido}propanoic acid
• IUPAC Traditional name: 3-(4-chlorophenyl)-2-{2-[2-(2-{3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)acetamido]acetamido}propanoic acid

Database IDs

• PubChem SID: 164270794
• PubChem CID: 16405549

CALCULATED PROPERTIES

• Acid pKa: 3.6831465
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.48679456
• LogD (pH = 7.4): -1.0103143
• Log P: 2.3018835
• Molar Refractivity: 147.7058 cm^3
• Polarizability: 57.716248 Å^3
• Polar Surface Area: 164.04 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds