propyl 4-({2-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-4-oxo-4H-chromen-3-yl}oxy)benzoate

• ChemBase ID: 201978
• Molecular Formular: C24H24O6
• Molecular Mass: 408.44376
• Monoisotopic Mass: 408.15728849
• SMILES: c1(c(=O)c2c(oc1C)cc(OCC(=C)C)cc2)Oc1ccc(C(=O)OCCC)cc1
• Canonical SMILES: CCCOC(=O)c1ccc(cc1)Oc1c(C)oc2c(c1=O)ccc(c2)OCC(=C)C
• InChI: InChI=1S/C24H24O6/c1-5-12-27-24(26)17-6-8-18(9-7-17)30-23-16(4)29-21-13-19(28-14-15(2)3)10-11-20(21)22(23)25/h6-11,13H,2,5,12,14H2,1,3-4H3
• InChIKey: XHDFXRZVVZZVTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propyl 4-({2-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-4-oxo-4H-chromen-3-yl}oxy)benzoate
• IUPAC Traditional name: propyl 4-({2-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-4-oxochromen-3-yl}oxy)benzoate

Database IDs

• PubChem SID: 164257888
• PubChem CID: 1762696

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.128329
• LogD (pH = 7.4): 5.128329
• Log P: 5.128329
• Molar Refractivity: 114.5403 cm^3
• Polarizability: 43.621243 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds