2-(2-{2-[3-(4-fluorophenyl)-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetamido}acetamido)acetic acid

• ChemBase ID: 204722
• Molecular Formular: C25H21FN2O7
• Molecular Mass: 480.4418432
• Monoisotopic Mass: 480.13327924
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCC(=O)NCC(=O)O)C)cc1c(c2C)occ1c1ccc(cc1)F
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1c1ccc(cc1)F)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C25H21FN2O7/c1-12-16-7-18-19(14-3-5-15(26)6-4-14)11-34-23(18)13(2)24(16)35-25(33)17(12)8-20(29)27-9-21(30)28-10-22(31)32/h3-7,11H,8-10H2,1-2H3,(H,27,29)(H,28,30)(H,31,32)
• InChIKey: YFUIKQBGRUCSNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{2-[3-(4-fluorophenyl)-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetamido}acetamido)acetic acid
• IUPAC Traditional name: (2-{2-[3-(4-fluorophenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]acetamido}acetamido)acetic acid

Database IDs

• PubChem SID: 164260632
• PubChem CID: 1770153

CALCULATED PROPERTIES

• Acid pKa: 3.5949337
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.045707718
• LogD (pH = 7.4): -1.4902663
• Log P: 1.8545372
• Molar Refractivity: 121.296 cm^3
• Polarizability: 48.30932 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