4-oxo-3-(4-propylphenoxy)-4H-chromen-7-yl acetate

• ChemBase ID: 181877
• Molecular Formular: C20H18O5
• Molecular Mass: 338.35392
• Monoisotopic Mass: 338.11542368
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)C)cc2)Oc1ccc(cc1)CCC
• Canonical SMILES: CCCc1ccc(cc1)Oc1coc2c(c1=O)ccc(c2)OC(=O)C
• InChI: InChI=1S/C20H18O5/c1-3-4-14-5-7-15(8-6-14)25-19-12-23-18-11-16(24-13(2)21)9-10-17(18)20(19)22/h5-12H,3-4H2,1-2H3
• InChIKey: CJOKWYXSBVVMHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-3-(4-propylphenoxy)-4H-chromen-7-yl acetate
• IUPAC Traditional name: 4-oxo-3-(4-propylphenoxy)chromen-7-yl acetate

Database IDs

• PubChem SID: 164237787
• PubChem CID: 2908701

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.2363286
• LogD (pH = 7.4): 4.2363286
• Log P: 4.2363286
• Molar Refractivity: 92.891 cm^3
• Polarizability: 35.75151 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds