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

• ChemBase ID: 197631
• Molecular Formular: C19H23NO6
• Molecular Mass: 361.38902
• Monoisotopic Mass: 361.15253746
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)NC(C(=O)O)CCC)C)C
• Canonical SMILES: CCCC(C(=O)O)NC(=O)COc1ccc2c(c1C)oc(=O)c(c2C)C
• InChI: InChI=1S/C19H23NO6/c1-5-6-14(18(22)23)20-16(21)9-25-15-8-7-13-10(2)11(3)19(24)26-17(13)12(15)4/h7-8,14H,5-6,9H2,1-4H3,(H,20,21)(H,22,23)
• InChIKey: WJFCNNSNZIFICB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253541
• PubChem CID: 4298725

CALCULATED PROPERTIES

• Acid pKa: 3.46443
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7167664
• LogD (pH = 7.4): -0.643097
• Log P: 2.7426102
• Molar Refractivity: 94.1991 cm^3
• Polarizability: 36.4968 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds