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

• ChemBase ID: 196011
• Molecular Formular: C19H23NO6
• Molecular Mass: 361.38902
• Monoisotopic Mass: 361.15253746
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)NC(C(=O)O)CCC)CCC
• Canonical SMILES: CCCC(C(=O)O)NC(=O)COc1ccc2c(c1)oc(=O)cc2CCC
• InChI: InChI=1S/C19H23NO6/c1-3-5-12-9-18(22)26-16-10-13(7-8-14(12)16)25-11-17(21)20-15(6-4-2)19(23)24/h7-10,15H,3-6,11H2,1-2H3,(H,20,21)(H,23,24)
• InChIKey: XDZNWFCGULWVRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(2-oxo-4-propyl-2H-chromen-7-yl)oxy]acetamido}pentanoic acid
• IUPAC Traditional name: 2-{2-[(2-oxo-4-propylchromen-7-yl)oxy]acetamido}pentanoic acid

Database IDs

• PubChem SID: 164251921
• PubChem CID: 3563593

CALCULATED PROPERTIES

• Acid pKa: 3.3338988
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.572137
• LogD (pH = 7.4): -0.6959228
• Log P: 2.7227757
• Molar Refractivity: 94.0028 cm^3
• Polarizability: 36.56894 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Stereoisomers
• Classification: Derivatives & analogs of Natural Compounds