propyl 4-({7-[(4-ethenylphenyl)methoxy]-2-methyl-4-oxo-4H-chromen-3-yl}oxy)benzoate

• ChemBase ID: 198561
• Molecular Formular: C29H26O6
• Molecular Mass: 470.51314
• Monoisotopic Mass: 470.17293855
• SMILES: c1(c(=O)c2c(oc1C)cc(OCc1ccc(C=C)cc1)cc2)Oc1ccc(C(=O)OCCC)cc1
• Canonical SMILES: CCCOC(=O)c1ccc(cc1)Oc1c(C)oc2c(c1=O)ccc(c2)OCc1ccc(cc1)C=C
• InChI: InChI=1S/C29H26O6/c1-4-16-32-29(31)22-10-12-23(13-11-22)35-28-19(3)34-26-17-24(14-15-25(26)27(28)30)33-18-21-8-6-20(5-2)7-9-21/h5-15,17H,2,4,16,18H2,1,3H3
• InChIKey: TVOMLCNDVPILDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propyl 4-({7-[(4-ethenylphenyl)methoxy]-2-methyl-4-oxo-4H-chromen-3-yl}oxy)benzoate
• IUPAC Traditional name: propyl 4-({7-[(4-ethenylphenyl)methoxy]-2-methyl-4-oxochromen-3-yl}oxy)benzoate

Database IDs

• PubChem SID: 164254471
• PubChem CID: 1802717

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 6.6148925
• LogD (pH = 7.4): 6.6148925
• Log P: 6.6148925
• Molar Refractivity: 135.3945 cm^3
• Polarizability: 51.43606 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