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

• ChemBase ID: 201400
• Molecular Formular: C25H26O6
• Molecular Mass: 422.47034
• Monoisotopic Mass: 422.17293855
• SMILES: c1(c(=O)c2c(oc1C)cc(cc2)OCC=C(C)C)Oc1ccc(C(=O)OCCC)cc1
• Canonical SMILES: CCCOC(=O)c1ccc(cc1)Oc1c(C)oc2c(c1=O)ccc(c2)OCC=C(C)C
• InChI: InChI=1S/C25H26O6/c1-5-13-29-25(27)18-6-8-19(9-7-18)31-24-17(4)30-22-15-20(28-14-12-16(2)3)10-11-21(22)23(24)26/h6-12,15H,5,13-14H2,1-4H3
• InChIKey: PDEKNNBKCAZOHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257310
• PubChem CID: 1759796

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.5149636
• LogD (pH = 7.4): 5.5149636
• Log P: 5.5149636
• Molar Refractivity: 120.2138 cm^3
• Polarizability: 45.46083 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