2-[2-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]-2-phenylacetic acid

• ChemBase ID: 201684
• Molecular Formular: C22H21NO6
• Molecular Mass: 395.40524
• Monoisotopic Mass: 395.1368874
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CC(=O)NC(C(=O)O)c1ccccc1
• Canonical SMILES: COc1ccc2c(c1C)oc(=O)c(c2C)CC(=O)NC(c1ccccc1)C(=O)O
• InChI: InChI=1S/C22H21NO6/c1-12-15-9-10-17(28-3)13(2)20(15)29-22(27)16(12)11-18(24)23-19(21(25)26)14-7-5-4-6-8-14/h4-10,19H,11H2,1-3H3,(H,23,24)(H,25,26)
• InChIKey: CESWSMFUABTAQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]-2-phenylacetic acid
• IUPAC Traditional name: [2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetamido](phenyl)acetic acid

Database IDs

• PubChem SID: 164257594
• PubChem CID: 4357283

CALCULATED PROPERTIES

• Acid pKa: 3.3622482
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.66589856
• LogD (pH = 7.4): -0.622627
• Log P: 2.789528
• Molar Refractivity: 105.1199 cm^3
• Polarizability: 40.532383 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds