methyl 2-[(2-oxo-4-propyl-2H-chromen-7-yl)oxy]acetate

• ChemBase ID: 185361
• Molecular Formular: C15H16O5
• Molecular Mass: 276.28454
• Monoisotopic Mass: 276.09977361
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)OC)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2)OCC(=O)OC
• InChI: InChI=1S/C15H16O5/c1-3-4-10-7-14(16)20-13-8-11(5-6-12(10)13)19-9-15(17)18-2/h5-8H,3-4,9H2,1-2H3
• InChIKey: YVFFWPZKJYNLJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(2-oxo-4-propyl-2H-chromen-7-yl)oxy]acetate
• IUPAC Traditional name: methyl 2-[(2-oxo-4-propylchromen-7-yl)oxy]acetate

Database IDs

• PubChem SID: 164241271
• PubChem CID: 678097

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4380977
• LogD (pH = 7.4): 2.4380977
• Log P: 2.4380977
• Molar Refractivity: 72.3495 cm^3
• Polarizability: 28.217012 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds