4-methyl-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-7-[(2-methylprop-2-en-1-yl)oxy]-2H-chromen-2-one

• ChemBase ID: 219468
• Molecular Formular: C22H28N2O4
• Molecular Mass: 384.46872
• Monoisotopic Mass: 384.20490739
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CCC(=O)N1CCN(CC1)C
• Canonical SMILES: CC(=C)COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)N1CCN(CC1)C
• InChI: InChI=1S/C22H28N2O4/c1-15(2)14-27-17-5-6-18-16(3)19(22(26)28-20(18)13-17)7-8-21(25)24-11-9-23(4)10-12-24/h5-6,13H,1,7-12,14H2,2-4H3
• InChIKey: LRUAFIPACGTNON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-7-[(2-methylprop-2-en-1-yl)oxy]-2H-chromen-2-one
• IUPAC Traditional name: 4-methyl-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-7-[(2-methylprop-2-en-1-yl)oxy]chromen-2-one

Database IDs

• PubChem SID: 164275378
• PubChem CID: 16409374

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7866637
• LogD (pH = 7.4): 2.1888487
• Log P: 2.3516693
• Molar Refractivity: 108.6287 cm^3
• Polarizability: 42.078384 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds