3-(4-chlorophenyl)-2-(2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamido)propanoic acid

• ChemBase ID: 216772
• Molecular Formular: C25H22ClNO6
• Molecular Mass: 467.89828
• Monoisotopic Mass: 467.11356511
• SMILES: c1(c2c3c(c(cc2oc(=O)c1CC(=O)NC(C(=O)O)Cc1ccc(Cl)cc1)C)c(co3)C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C)NC(C(=O)O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C25H22ClNO6/c1-12-8-19-22(23-21(12)13(2)11-32-23)14(3)17(25(31)33-19)10-20(28)27-18(24(29)30)9-15-4-6-16(26)7-5-15/h4-8,11,18H,9-10H2,1-3H3,(H,27,28)(H,29,30)
• InChIKey: UDQGCWHYYSNTFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-2-(2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamido)propanoic acid
• IUPAC Traditional name: 3-(4-chlorophenyl)-2-(2-{3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl}acetamido)propanoic acid

Database IDs

• PubChem SID: 164272682
• PubChem CID: 16406979

CALCULATED PROPERTIES

• Acid pKa: 4.145293
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.1418593
• LogD (pH = 7.4): 1.4425286
• Log P: 4.5124497
• Molar Refractivity: 122.0988 cm^3
• Polarizability: 47.857265 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