butyl 2-[(6-ethyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetate

• ChemBase ID: 180613
• Molecular Formular: C18H22O5
• Molecular Mass: 318.36428
• Monoisotopic Mass: 318.1467238
• SMILES: c12c(c(cc(=O)o1)C)cc(c(c2)OCC(=O)OCCCC)CC
• Canonical SMILES: CCCCOC(=O)COc1cc2oc(=O)cc(c2cc1CC)C
• InChI: InChI=1S/C18H22O5/c1-4-6-7-21-18(20)11-22-15-10-16-14(9-13(15)5-2)12(3)8-17(19)23-16/h8-10H,4-7,11H2,1-3H3
• InChIKey: KOYZKXVEXUEMKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl 2-[(6-ethyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetate
• IUPAC Traditional name: butyl 2-[(6-ethyl-4-methyl-2-oxochromen-7-yl)oxy]acetate

Database IDs

• PubChem SID: 164236523
• PubChem CID: 1747482

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8308494
• LogD (pH = 7.4): 3.8308494
• Log P: 3.8308494
• Molar Refractivity: 86.6633 cm^3
• Polarizability: 33.648064 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds