2-(2-{4,8-dimethyl-7-[(3-methylbut-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetamido)acetic acid

• ChemBase ID: 216191
• Molecular Formular: C20H23NO6
• Molecular Mass: 373.39972
• Monoisotopic Mass: 373.15253746
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC=C(C)C)C)CC(=O)NCC(=O)O
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)ccc(c2C)OCC=C(C)C)NCC(=O)O
• InChI: InChI=1S/C20H23NO6/c1-11(2)7-8-26-16-6-5-14-12(3)15(9-17(22)21-10-18(23)24)20(25)27-19(14)13(16)4/h5-7H,8-10H2,1-4H3,(H,21,22)(H,23,24)
• InChIKey: YSLRGBICPFCSEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{4,8-dimethyl-7-[(3-methylbut-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetamido)acetic acid
• IUPAC Traditional name: (2-{4,8-dimethyl-7-[(3-methylbut-2-en-1-yl)oxy]-2-oxochromen-3-yl}acetamido)acetic acid

Database IDs

• PubChem SID: 164272101
• PubChem CID: 8015906

CALCULATED PROPERTIES

• Acid pKa: 3.2655551
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.0011479235
• LogD (pH = 7.4): -1.2188267
• Log P: 2.2143445
• Molar Refractivity: 99.8802 cm^3
• Polarizability: 38.081715 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