2-{2-[(4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}pentanoic acid

• ChemBase ID: 197478
• Molecular Formular: C19H23NO6
• Molecular Mass: 361.38902
• Monoisotopic Mass: 361.15253746
• SMILES: c12c(c(cc(=O)o1)CC)ccc(c2C)OCC(=O)NC(C(=O)O)CCC
• Canonical SMILES: CCCC(C(=O)O)NC(=O)COc1ccc2c(c1C)oc(=O)cc2CC
• InChI: InChI=1S/C19H23NO6/c1-4-6-14(19(23)24)20-16(21)10-25-15-8-7-13-12(5-2)9-17(22)26-18(13)11(15)3/h7-9,14H,4-6,10H2,1-3H3,(H,20,21)(H,23,24)
• InChIKey: LGRLFDAKTSTCQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253388
• PubChem CID: 3754783

CALCULATED PROPERTIES

• Acid pKa: 3.4655268
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7668373
• LogD (pH = 7.4): -0.5937695
• Log P: 2.7916284
• Molar Refractivity: 94.443 cm^3
• Polarizability: 36.496914 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