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

• ChemBase ID: 205307
• Molecular Formular: C29H21ClFNO6
• Molecular Mass: 533.9315432
• Monoisotopic Mass: 533.1041433
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccc(cc1)F)c2)C)CC(=O)NC(C(=O)O)Cc1ccc(Cl)cc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccc(cc1)F)NC(C(=O)O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C29H21ClFNO6/c1-15-20-11-22-23(17-4-8-19(31)9-5-17)14-37-25(22)13-26(20)38-29(36)21(15)12-27(33)32-24(28(34)35)10-16-2-6-18(30)7-3-16/h2-9,11,13-14,24H,10,12H2,1H3,(H,32,33)(H,34,35)
• InChIKey: WOVRACABIYETOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261217
• PubChem CID: 4364826

CALCULATED PROPERTIES

• Acid pKa: 3.491787
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.275964
• LogD (pH = 7.4): 1.8977122
• Log P: 5.275534
• Molar Refractivity: 137.369 cm^3
• Polarizability: 54.91253 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds