2-oxo-2H-chromen-4-yl benzoate

• ChemBase ID: 194346
• Molecular Formular: C16H10O4
• Molecular Mass: 266.2482
• Monoisotopic Mass: 266.0579088
• SMILES: c1(cc(=O)oc2c1cccc2)OC(=O)c1ccccc1
• Canonical SMILES: O=c1cc(OC(=O)c2ccccc2)c2c(o1)cccc2
• InChI: InChI=1S/C16H10O4/c17-15-10-14(12-8-4-5-9-13(12)19-15)20-16(18)11-6-2-1-3-7-11/h1-10H
• InChIKey: XJVHOURXXNKDMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250256
• PubChem CID: 794063

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9948134
• LogD (pH = 7.4): 2.9948134
• Log P: 2.9948134
• Molar Refractivity: 73.2629 cm^3
• Polarizability: 27.862747 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds