2-[2-({4-methyl-6-oxo-6H-benzo[c]chromen-3-yl}oxy)acetamido]hexanoic acid

• ChemBase ID: 207697
• Molecular Formular: C22H23NO6
• Molecular Mass: 397.42112
• Monoisotopic Mass: 397.15253746
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCC(=O)NC(C(=O)O)CCCC)cccc3
• Canonical SMILES: CCCCC(C(=O)O)NC(=O)COc1ccc2c(c1C)oc(=O)c1c2cccc1
• InChI: InChI=1S/C22H23NO6/c1-3-4-9-17(21(25)26)23-19(24)12-28-18-11-10-15-14-7-5-6-8-16(14)22(27)29-20(15)13(18)2/h5-8,10-11,17H,3-4,9,12H2,1-2H3,(H,23,24)(H,25,26)
• InChIKey: AYSAAPAFNRICIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-({4-methyl-6-oxo-6H-benzo[c]chromen-3-yl}oxy)acetamido]hexanoic acid
• IUPAC Traditional name: 2-[2-({4-methyl-6-oxobenzo[c]chromen-3-yl}oxy)acetamido]hexanoic acid

Database IDs

• PubChem SID: 164263607
• PubChem CID: 3839391

CALCULATED PROPERTIES

• Acid pKa: 3.678246
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.81438
• LogD (pH = 7.4): 0.32009408
• Log P: 3.6342015
• Molar Refractivity: 105.5515 cm^3
• Polarizability: 42.007915 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds