propyl 4-({7-[(4-ethenylphenyl)methoxy]-4-oxo-4H-chromen-3-yl}oxy)benzoate

• ChemBase ID: 198772
• Molecular Formular: C28H24O6
• Molecular Mass: 456.48656
• Monoisotopic Mass: 456.15728849
• SMILES: c1(c(=O)c2c(oc1)cc(OCc1ccc(C=C)cc1)cc2)Oc1ccc(C(=O)OCCC)cc1
• Canonical SMILES: CCCOC(=O)c1ccc(cc1)Oc1coc2c(c1=O)ccc(c2)OCc1ccc(cc1)C=C
• InChI: InChI=1S/C28H24O6/c1-3-15-31-28(30)21-9-11-22(12-10-21)34-26-18-33-25-16-23(13-14-24(25)27(26)29)32-17-20-7-5-19(4-2)6-8-20/h4-14,16,18H,2-3,15,17H2,1H3
• InChIKey: MXKRXXHQRSMXGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propyl 4-({7-[(4-ethenylphenyl)methoxy]-4-oxo-4H-chromen-3-yl}oxy)benzoate
• IUPAC Traditional name: propyl 4-({7-[(4-ethenylphenyl)methoxy]-4-oxochromen-3-yl}oxy)benzoate

Database IDs

• PubChem SID: 164254682
• PubChem CID: 1753466

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 6.41282
• LogD (pH = 7.4): 6.41282
• Log P: 6.41282
• Molar Refractivity: 129.5754 cm^3
• Polarizability: 49.594482 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds