butyl 2-[(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]acetate

• ChemBase ID: 183853
• Molecular Formular: C21H20O6
• Molecular Mass: 368.3799
• Monoisotopic Mass: 368.12598836
• SMILES: c12c(=O)cc(oc1cc(cc2O)OCC(=O)OCCCC)c1ccccc1
• Canonical SMILES: CCCCOC(=O)COc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1
• InChI: InChI=1S/C21H20O6/c1-2-3-9-25-20(24)13-26-15-10-16(22)21-17(23)12-18(27-19(21)11-15)14-7-5-4-6-8-14/h4-8,10-12,22H,2-3,9,13H2,1H3
• InChIKey: ZXGCNQONCZWEOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl 2-[(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]acetate
• IUPAC Traditional name: butyl 2-[(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxy]acetate

Database IDs

• PubChem SID: 164239763
• PubChem CID: 5575398

CALCULATED PROPERTIES

• Acid pKa: 8.547224
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.1035385
• LogD (pH = 7.4): 4.0742846
• Log P: 4.1039248
• Molar Refractivity: 100.1426 cm^3
• Polarizability: 38.37952 Å^3
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds