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

• ChemBase ID: 204847
• Molecular Formular: C25H21ClN2O7
• Molecular Mass: 496.89644
• Monoisotopic Mass: 496.1037287
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCC(=O)NCC(=O)O)C)cc1c(c2C)occ1c1ccc(cc1)Cl
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1c1ccc(cc1)Cl)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C25H21ClN2O7/c1-12-16-7-18-19(14-3-5-15(26)6-4-14)11-34-23(18)13(2)24(16)35-25(33)17(12)8-20(29)27-9-21(30)28-10-22(31)32/h3-7,11H,8-10H2,1-2H3,(H,27,29)(H,28,30)(H,31,32)
• InChIKey: RSDGODDXMFYGRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260757
• PubChem CID: 1770582

CALCULATED PROPERTIES

• Acid pKa: 3.5949337
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.41563502
• LogD (pH = 7.4): -1.0289235
• Log P: 2.31588
• Molar Refractivity: 125.8844 cm^3
• Polarizability: 50.504917 Å^3
• Polar Surface Area: 134.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds