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

• ChemBase ID: 204860
• Molecular Formular: C24H19FN2O7
• Molecular Mass: 466.4152632
• Monoisotopic Mass: 466.11762918
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccc(cc1)F)c2)C)CC(=O)NCC(=O)NCC(=O)O
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccc(cc1)F)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C24H19FN2O7/c1-12-15-6-17-18(13-2-4-14(25)5-3-13)11-33-19(17)8-20(15)34-24(32)16(12)7-21(28)26-9-22(29)27-10-23(30)31/h2-6,8,11H,7,9-10H2,1H3,(H,26,28)(H,27,29)(H,30,31)
• InChIKey: BZIOFVZTELOSJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260770
• PubChem CID: 1770609

CALCULATED PROPERTIES

• Acid pKa: 3.5949337
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.5591291
• LogD (pH = 7.4): -2.0036883
• Log P: 1.3411158
• Molar Refractivity: 116.2548 cm^3
• Polarizability: 46.550217 Å^3
• Polar Surface Area: 134.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds