4-(2-{[3-(2-methoxyphenoxy)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}acetamido)butanoic acid

• ChemBase ID: 220606
• Molecular Formular: C23H23NO8
• Molecular Mass: 441.43062
• Monoisotopic Mass: 441.1423667
• SMILES: c1(c(=O)c2c(oc1C)cc(OCC(=O)NCCCC(=O)O)cc2)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Oc1c(C)oc2c(c1=O)ccc(c2)OCC(=O)NCCCC(=O)O
• InChI: InChI=1S/C23H23NO8/c1-14-23(32-18-7-4-3-6-17(18)29-2)22(28)16-10-9-15(12-19(16)31-14)30-13-20(25)24-11-5-8-21(26)27/h3-4,6-7,9-10,12H,5,8,11,13H2,1-2H3,(H,24,25)(H,26,27)
• InChIKey: NDPFXUPGDPYLKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{[3-(2-methoxyphenoxy)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}acetamido)butanoic acid
• IUPAC Traditional name: 4-(2-{[3-(2-methoxyphenoxy)-2-methyl-4-oxochromen-7-yl]oxy}acetamido)butanoic acid

Database IDs

• PubChem SID: 164276516
• PubChem CID: 42506605

CALCULATED PROPERTIES

• Acid pKa: 3.7512066
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 0.26228055
• LogD (pH = 7.4): -1.2724998
• Log P: 2.011613
• Molar Refractivity: 114.6034 cm^3
• Polarizability: 43.77233 Å^3
• Polar Surface Area: 120.39 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds