methyl 2-(4-methyl-2-oxo-7-propoxy-2H-chromen-3-yl)acetate

• ChemBase ID: 195958
• Molecular Formular: C16H18O5
• Molecular Mass: 290.31112
• Monoisotopic Mass: 290.11542368
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCCC)CC(=O)OC
• Canonical SMILES: CCCOc1ccc2c(c1)oc(=O)c(c2C)CC(=O)OC
• InChI: InChI=1S/C16H18O5/c1-4-7-20-11-5-6-12-10(2)13(9-15(17)19-3)16(18)21-14(12)8-11/h5-6,8H,4,7,9H2,1-3H3
• InChIKey: XTIBLNBPLOIRAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-methyl-2-oxo-7-propoxy-2H-chromen-3-yl)acetate
• IUPAC Traditional name: methyl 2-(4-methyl-2-oxo-7-propoxychromen-3-yl)acetate

Database IDs

• PubChem SID: 164251868
• PubChem CID: 1799746

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4701848
• LogD (pH = 7.4): 2.4701848
• Log P: 2.4701848
• Molar Refractivity: 76.959 cm^3
• Polarizability: 30.051592 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