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

• ChemBase ID: 200887
• Molecular Formular: C25H22ClNO6
• Molecular Mass: 467.89828
• Monoisotopic Mass: 467.11356511
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CC(=O)NC(C(=O)O)Cc1ccc(Cl)cc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C)NC(C(=O)O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C25H22ClNO6/c1-12-14(3)32-21-11-22-18(9-17(12)21)13(2)19(25(31)33-22)10-23(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: ZUQUGOLIFWHCDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256797
• PubChem CID: 5122056

CALCULATED PROPERTIES

• Acid pKa: 3.4977598
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2047594
• LogD (pH = 7.4): 0.8225362
• Log P: 4.19859
• Molar Refractivity: 122.2073 cm^3
• Polarizability: 47.85411 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