2-[2-(6,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]hexanoic acid

• ChemBase ID: 205616
• Molecular Formular: C20H25NO7
• Molecular Mass: 391.415
• Monoisotopic Mass: 391.16310215
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)OC)OC)C)CC(=O)NC(C(=O)O)CCCC
• Canonical SMILES: CCCCC(C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc(c(c2)OC)OC
• InChI: InChI=1S/C20H25NO7/c1-5-6-7-14(19(23)24)21-18(22)9-13-11(2)12-8-16(26-3)17(27-4)10-15(12)28-20(13)25/h8,10,14H,5-7,9H2,1-4H3,(H,21,22)(H,23,24)
• InChIKey: MDPATSRMOYVQCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(6,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]hexanoic acid
• IUPAC Traditional name: 2-[2-(6,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetamido]hexanoic acid

Database IDs

• PubChem SID: 164261526
• PubChem CID: 3623038

CALCULATED PROPERTIES

• Acid pKa: 3.4240458
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.09786484
• LogD (pH = 7.4): -1.2342818
• Log P: 2.1624298
• Molar Refractivity: 100.4039 cm^3
• Polarizability: 39.116062 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds