2-oxo-2H-chromen-4-yl 4-propoxybenzoate

• ChemBase ID: 193015
• Molecular Formular: C19H16O5
• Molecular Mass: 324.32734
• Monoisotopic Mass: 324.09977361
• SMILES: c1(cc(=O)oc2c1cccc2)OC(=O)c1ccc(cc1)OCCC
• Canonical SMILES: CCCOc1ccc(cc1)C(=O)Oc1cc(=O)oc2c1cccc2
• InChI: InChI=1S/C19H16O5/c1-2-11-22-14-9-7-13(8-10-14)19(21)24-17-12-18(20)23-16-6-4-3-5-15(16)17/h3-10,12H,2,11H2,1H3
• InChIKey: MTZYMLQRWHILOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-2H-chromen-4-yl 4-propoxybenzoate
• IUPAC Traditional name: 2-oxochromen-4-yl 4-propoxybenzoate

Database IDs

• PubChem SID: 164248925
• PubChem CID: 1792496

CALCULATED PROPERTIES

• LogD (pH = 7.4): 3.7164726
• Log P: 3.7164726
• Molar Refractivity: 88.9987 cm^3
• Polarizability: 34.067383 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7164726

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds