6-{2-[(3,4,7-trimethyl-2-oxo-2H-chromen-5-yl)oxy]acetamido}hexanoic acid

• ChemBase ID: 195903
• Molecular Formular: C20H25NO6
• Molecular Mass: 375.4156
• Monoisotopic Mass: 375.16818753
• SMILES: c1(c2c(oc(=O)c1C)cc(cc2OCC(=O)NCCCCCC(=O)O)C)C
• Canonical SMILES: O=C(COc1cc(C)cc2c1c(C)c(c(=O)o2)C)NCCCCCC(=O)O
• InChI: InChI=1S/C20H25NO6/c1-12-9-15(19-13(2)14(3)20(25)27-16(19)10-12)26-11-17(22)21-8-6-4-5-7-18(23)24/h9-10H,4-8,11H2,1-3H3,(H,21,22)(H,23,24)
• InChIKey: NUTHWMJGFINKAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{2-[(3,4,7-trimethyl-2-oxo-2H-chromen-5-yl)oxy]acetamido}hexanoic acid
• IUPAC Traditional name: 6-{2-[(3,4,7-trimethyl-2-oxochromen-5-yl)oxy]acetamido}hexanoic acid

Database IDs

• PubChem SID: 164251813
• PubChem CID: 1799611

CALCULATED PROPERTIES

• Acid pKa: 4.3719587
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4640522
• LogD (pH = 7.4): -0.28789315
• Log P: 2.621566
• Molar Refractivity: 99.2366 cm^3
• Polarizability: 38.32869 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds