6-methoxy-3-[4-(2-oxopropoxy)phenyl]-2H-chromen-2-one

• ChemBase ID: 220432
• Molecular Formular: C19H16O5
• Molecular Mass: 324.32734
• Monoisotopic Mass: 324.09977361
• SMILES: c1(c(=O)oc2c(c1)cc(cc2)OC)c1ccc(OCC(=O)C)cc1
• Canonical SMILES: COc1ccc2c(c1)cc(c(=O)o2)c1ccc(cc1)OCC(=O)C
• InChI: InChI=1S/C19H16O5/c1-12(20)11-23-15-5-3-13(4-6-15)17-10-14-9-16(22-2)7-8-18(14)24-19(17)21/h3-10H,11H2,1-2H3
• InChIKey: PCCDPNRUYJIFJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-3-[4-(2-oxopropoxy)phenyl]-2H-chromen-2-one
• IUPAC Traditional name: 6-methoxy-3-[4-(2-oxopropoxy)phenyl]chromen-2-one

Database IDs

• PubChem SID: 164276342
• PubChem CID: 17572243

CALCULATED PROPERTIES

• Acid pKa: 18.275152
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9437137
• LogD (pH = 7.4): 2.9437137
• Log P: 2.9437137
• Molar Refractivity: 88.5628 cm^3
• Polarizability: 34.150143 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds