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

• ChemBase ID: 198933
• Molecular Formular: C25H22ClNO6
• Molecular Mass: 467.89828
• Monoisotopic Mass: 467.11356511
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NC(C(=O)O)Cc1ccc(Cl)cc1)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C)NC(C(=O)O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C25H22ClNO6/c1-12-11-32-22-14(3)23-18(9-17(12)22)13(2)19(25(31)33-23)10-21(28)27-20(24(29)30)8-15-4-6-16(26)7-5-15/h4-7,9,11,20H,8,10H2,1-3H3,(H,27,28)(H,29,30)
• InChIKey: SZQAHMSGFZFOIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254843
• PubChem CID: 5200061

CALCULATED PROPERTIES

• Acid pKa: 3.506043
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5265841
• LogD (pH = 7.4): 1.1388776
• Log P: 4.5124497
• Molar Refractivity: 122.0988 cm^3
• Polarizability: 47.8567 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds