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

• ChemBase ID: 189686
• Molecular Formular: C22H22O7
• Molecular Mass: 398.40588
• Monoisotopic Mass: 398.13655304
• SMILES: c1(c(=O)c2c(oc1)cc(OCC(=O)OCCCC)cc2)Oc1ccc(cc1)OC
• Canonical SMILES: CCCCOC(=O)COc1ccc2c(c1)occ(c2=O)Oc1ccc(cc1)OC
• InChI: InChI=1S/C22H22O7/c1-3-4-11-26-21(23)14-27-17-9-10-18-19(12-17)28-13-20(22(18)24)29-16-7-5-15(25-2)6-8-16/h5-10,12-13H,3-4,11,14H2,1-2H3
• InChIKey: CELGARDBFSORKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245596
• PubChem CID: 1562198

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.8589425
• LogD (pH = 7.4): 3.8589425
• Log P: 3.8589425
• Molar Refractivity: 105.1691 cm^3
• Polarizability: 40.91548 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds