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

• ChemBase ID: 206690
• Molecular Formular: C25H22ClNO6
• Molecular Mass: 467.89828
• Monoisotopic Mass: 467.11356511
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCCCC(=O)O)C)cc1c(c2C)occ1c1ccc(cc1)Cl
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1c1ccc(cc1)Cl)NCCCC(=O)O
• InChI: InChI=1S/C25H22ClNO6/c1-13-17-10-19-20(15-5-7-16(26)8-6-15)12-32-23(19)14(2)24(17)33-25(31)18(13)11-21(28)27-9-3-4-22(29)30/h5-8,10,12H,3-4,9,11H2,1-2H3,(H,27,28)(H,29,30)
• InChIKey: FBMQPUJEKPLAPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262600
• PubChem CID: 1776888

CALCULATED PROPERTIES

• Molar Refractivity: 122.5353 cm^3
• Polarizability: 49.26449 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 3.8167071
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2607744
• LogD (pH = 7.4): 0.6922059
• Log P: 3.9468372

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds