2-oxo-2H-chromen-4-yl 4-methoxybenzoate

• ChemBase ID: 184684
• Molecular Formular: C17H12O5
• Molecular Mass: 296.27418
• Monoisotopic Mass: 296.06847348
• SMILES: c1(cc(=O)oc2c1cccc2)OC(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)Oc1cc(=O)oc2c1cccc2
• InChI: InChI=1S/C17H12O5/c1-20-12-8-6-11(7-9-12)17(19)22-15-10-16(18)21-14-5-3-2-4-13(14)15/h2-10H,1H3
• InChIKey: YTPLDNYERAPIOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240594
• PubChem CID: 784970

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8371422
• LogD (pH = 7.4): 2.8371422
• Log P: 2.8371422
• Molar Refractivity: 79.7261 cm^3
• Polarizability: 30.392513 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds