(2S)-1-{2-[3-(4-fluorophenyl)-5-methyl-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetyl}pyrrolidine-2-carboxylic acid

• ChemBase ID: 207758
• Molecular Formular: C25H20FNO6
• Molecular Mass: 449.4278032
• Monoisotopic Mass: 449.12746559
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccc(cc1)F)c2)C)CC(=O)N1[C@H](C(=O)O)CCC1
• Canonical SMILES: OC(=O)[C@@H]1CCCN1C(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccc(cc1)F
• InChI: InChI=1S/C25H20FNO6/c1-13-16-9-18-19(14-4-6-15(26)7-5-14)12-32-21(18)11-22(16)33-25(31)17(13)10-23(28)27-8-2-3-20(27)24(29)30/h4-7,9,11-12,20H,2-3,8,10H2,1H3,(H,29,30)/t20-/m0/s1
• InChIKey: NMKBMEFIWHLSSQ-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-{2-[3-(4-fluorophenyl)-5-methyl-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetyl}pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-{2-[3-(4-fluorophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]acetyl}pyrrolidine-2-carboxylic acid

Database IDs

• PubChem SID: 164263668
• PubChem CID: 6352321

CALCULATED PROPERTIES

• Acid pKa: 3.3727474
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1742151
• LogD (pH = 7.4): -0.121816054
• Log P: 3.287829
• Molar Refractivity: 115.6343 cm^3
• Polarizability: 46.41213 Å^3
• Polar Surface Area: 97.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds