2-{2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}hexanoic acid

• ChemBase ID: 196976
• Molecular Formular: C20H25NO6
• Molecular Mass: 375.4156
• Monoisotopic Mass: 375.16818753
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)NC(C(=O)O)CCCC)C)C
• Canonical SMILES: CCCCC(C(=O)O)NC(=O)COc1ccc2c(c1C)oc(=O)c(c2C)C
• InChI: InChI=1S/C20H25NO6/c1-5-6-7-15(19(23)24)21-17(22)10-26-16-9-8-14-11(2)12(3)20(25)27-18(14)13(16)4/h8-9,15H,5-7,10H2,1-4H3,(H,21,22)(H,23,24)
• InChIKey: HEEQHJUOIHMCMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}hexanoic acid
• IUPAC Traditional name: 2-{2-[(3,4,8-trimethyl-2-oxochromen-7-yl)oxy]acetamido}hexanoic acid

Database IDs

• PubChem SID: 164252886
• PubChem CID: 4328129

CALCULATED PROPERTIES

• Acid pKa: 3.541633
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2355639
• LogD (pH = 7.4): -0.17535079
• Log P: 3.1871789
• Molar Refractivity: 98.8001 cm^3
• Polarizability: 38.328625 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