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

• ChemBase ID: 185306
• Molecular Formular: C16H18O5
• Molecular Mass: 290.31112
• Monoisotopic Mass: 290.11542368
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(C(=O)OC)C)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2)OC(C(=O)OC)C
• InChI: InChI=1S/C16H18O5/c1-4-5-11-8-15(17)21-14-9-12(6-7-13(11)14)20-10(2)16(18)19-3/h6-10H,4-5H2,1-3H3
• InChIKey: JNLXHIXKUMFWEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241216
• PubChem CID: 3393003

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.006862
• LogD (pH = 7.4): 3.006862
• Log P: 3.006862
• Molar Refractivity: 76.8434 cm^3
• Polarizability: 30.051228 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