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

• ChemBase ID: 200636
• Molecular Formular: C23H22O6
• Molecular Mass: 394.41718
• Monoisotopic Mass: 394.14163842
• SMILES: c1(c(=O)c2c(oc1)cc(OCC(=C)C)cc2)Oc1ccc(C(=O)OCCC)cc1
• Canonical SMILES: CCCOC(=O)c1ccc(cc1)Oc1coc2c(c1=O)ccc(c2)OCC(=C)C
• InChI: InChI=1S/C23H22O6/c1-4-11-26-23(25)16-5-7-17(8-6-16)29-21-14-28-20-12-18(27-13-15(2)3)9-10-19(20)22(21)24/h5-10,12,14H,2,4,11,13H2,1,3H3
• InChIKey: LHCWKCZBALIPCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256546
• PubChem CID: 1758427

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.9262557
• LogD (pH = 7.4): 4.9262557
• Log P: 4.9262557
• Molar Refractivity: 108.7212 cm^3
• Polarizability: 41.7825 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds