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

• ChemBase ID: 204535
• Molecular Formular: C23H18FNO6
• Molecular Mass: 423.3905232
• Monoisotopic Mass: 423.11181552
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccc(cc1)F)c2)C)CC(=O)NCCC(=O)O
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccc(cc1)F)NCCC(=O)O
• InChI: InChI=1S/C23H18FNO6/c1-12-15-8-17-18(13-2-4-14(24)5-3-13)11-30-19(17)10-20(15)31-23(29)16(12)9-21(26)25-7-6-22(27)28/h2-5,8,10-11H,6-7,9H2,1H3,(H,25,26)(H,27,28)
• InChIKey: YFWLXKWGIGHCGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260445
• PubChem CID: 1768993

CALCULATED PROPERTIES

• Acid pKa: 3.7090344
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8933319
• LogD (pH = 7.4): -0.61839986
• Log P: 2.6834118
• Molar Refractivity: 108.1507 cm^3
• Polarizability: 43.46003 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