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

• ChemBase ID: 206199
• Molecular Formular: C30H23ClFNO6
• Molecular Mass: 547.9581232
• Monoisotopic Mass: 547.11979336
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NC(C(=O)O)Cc1ccc(Cl)cc1)C)cc1c(c2C)occ1c1ccc(cc1)F
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1c1ccc(cc1)F)NC(C(=O)O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C30H23ClFNO6/c1-15-21-12-23-24(18-5-9-20(32)10-6-18)14-38-27(23)16(2)28(21)39-30(37)22(15)13-26(34)33-25(29(35)36)11-17-3-7-19(31)8-4-17/h3-10,12,14,25H,11,13H2,1-2H3,(H,33,34)(H,35,36)
• InChIKey: OURYQZQVANHXOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262109
• PubChem CID: 4440872

CALCULATED PROPERTIES

• Acid pKa: 3.5023625
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.7995515
• LogD (pH = 7.4): 2.414277
• Log P: 5.7889557
• Molar Refractivity: 142.4102 cm^3
• Polarizability: 56.6748 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