2-oxo-3-phenyl-2H-chromen-7-yl 2-methylpropanoate

• ChemBase ID: 223310
• Molecular Formular: C19H16O4
• Molecular Mass: 308.32794
• Monoisotopic Mass: 308.10485899
• SMILES: c1(=O)c(cc2c(o1)cc(OC(=O)C(C)C)cc2)c1ccccc1
• Canonical SMILES: CC(C(=O)Oc1ccc2c(c1)oc(=O)c(c2)c1ccccc1)C
• InChI: InChI=1S/C19H16O4/c1-12(2)18(20)22-15-9-8-14-10-16(13-6-4-3-5-7-13)19(21)23-17(14)11-15/h3-12H,1-2H3
• InChIKey: XODSWUGVRPBNFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-3-phenyl-2H-chromen-7-yl 2-methylpropanoate
• IUPAC Traditional name: 2-oxo-3-phenylchromen-7-yl 2-methylpropanoate

Database IDs

• PubChem SID: 164279220
• PubChem CID: 7198325

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.3022304
• LogD (pH = 7.4): 4.3022304
• Log P: 4.3022304
• Molar Refractivity: 86.3345 cm^3
• Polarizability: 33.4627 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds