ethyl 2-[(3-ethyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]butanoate

• ChemBase ID: 180931
• Molecular Formular: C18H22O5
• Molecular Mass: 318.36428
• Monoisotopic Mass: 318.1467238
• SMILES: c1(=O)c(c(c2c(o1)cc(OC(C(=O)OCC)CC)cc2)C)CC
• Canonical SMILES: CCOC(=O)C(Oc1ccc2c(c1)oc(=O)c(c2C)CC)CC
• InChI: InChI=1S/C18H22O5/c1-5-13-11(4)14-9-8-12(10-16(14)23-17(13)19)22-15(6-2)18(20)21-7-3/h8-10,15H,5-7H2,1-4H3
• InChIKey: IGMGMSQQFZXJOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(3-ethyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]butanoate
• IUPAC Traditional name: ethyl 2-[(3-ethyl-4-methyl-2-oxochromen-7-yl)oxy]butanoate

Database IDs

• PubChem SID: 164236841
• PubChem CID: 2885657

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8371742
• LogD (pH = 7.4): 3.8371742
• Log P: 3.8371742
• Molar Refractivity: 85.8721 cm^3
• Polarizability: 33.723385 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds