butyl 2-{[3-(3-methylphenoxy)-4-oxo-4H-chromen-7-yl]oxy}acetate

• ChemBase ID: 189598
• Molecular Formular: C22H22O6
• Molecular Mass: 382.40648
• Monoisotopic Mass: 382.14163842
• SMILES: c1(c(=O)c2c(oc1)cc(OCC(=O)OCCCC)cc2)Oc1cc(ccc1)C
• Canonical SMILES: CCCCOC(=O)COc1ccc2c(c1)occ(c2=O)Oc1cccc(c1)C
• InChI: InChI=1S/C22H22O6/c1-3-4-10-25-21(23)14-26-16-8-9-18-19(12-16)27-13-20(22(18)24)28-17-7-5-6-15(2)11-17/h5-9,11-13H,3-4,10,14H2,1-2H3
• InChIKey: UMIDVUOFHCQDKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl 2-{[3-(3-methylphenoxy)-4-oxo-4H-chromen-7-yl]oxy}acetate
• IUPAC Traditional name: butyl 2-{[3-(3-methylphenoxy)-4-oxochromen-7-yl]oxy}acetate

Database IDs

• PubChem SID: 164245508
• PubChem CID: 1562093

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.530035
• LogD (pH = 7.4): 4.530035
• Log P: 4.530035
• Molar Refractivity: 103.7471 cm^3
• Polarizability: 40.142456 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds