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

• ChemBase ID: 189661
• Molecular Formular: C19H16O5
• Molecular Mass: 324.32734
• Monoisotopic Mass: 324.09977361
• SMILES: c1(c2c(oc(=O)c1)cc(OC(C(=O)OC)C)cc2)c1ccccc1
• Canonical SMILES: COC(=O)C(Oc1ccc2c(c1)oc(=O)cc2c1ccccc1)C
• InChI: InChI=1S/C19H16O5/c1-12(19(21)22-2)23-14-8-9-15-16(13-6-4-3-5-7-13)11-18(20)24-17(15)10-14/h3-12H,1-2H3
• InChIKey: OXGMDUSTGDINRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245571
• PubChem CID: 2787482

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2515285
• LogD (pH = 7.4): 3.2515285
• Log P: 3.2515285
• Molar Refractivity: 96.9121 cm^3
• Polarizability: 34.094486 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds