2-[2-(5,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]hexanoic acid

• ChemBase ID: 204066
• Molecular Formular: C20H25NO7
• Molecular Mass: 391.415
• Monoisotopic Mass: 391.16310215
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)OC)OC)CC(=O)NC(C(=O)O)CCCC)C
• Canonical SMILES: CCCCC(C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)c(OC)cc(c2)OC
• InChI: InChI=1S/C20H25NO7/c1-5-6-7-14(19(23)24)21-17(22)10-13-11(2)18-15(27-4)8-12(26-3)9-16(18)28-20(13)25/h8-9,14H,5-7,10H2,1-4H3,(H,21,22)(H,23,24)
• InChIKey: CIUHAJPREPTODB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(5,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]hexanoic acid
• IUPAC Traditional name: 2-[2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetamido]hexanoic acid

Database IDs

• PubChem SID: 164259976
• PubChem CID: 5226734

CALCULATED PROPERTIES

• Acid pKa: 3.290901
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.02905977
• LogD (pH = 7.4): -1.2655828
• Log P: 2.1624298
• Molar Refractivity: 100.4039 cm^3
• Polarizability: 39.116787 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