3-{3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl}-4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2H-chromen-2-one

• ChemBase ID: 225773
• Molecular Formular: C28H32N2O5
• Molecular Mass: 476.56408
• Monoisotopic Mass: 476.23112213
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CCC(=O)N1CCN(c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1)C(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OCC(=C)C
• InChI: InChI=1S/C28H32N2O5/c1-19(2)18-34-23-8-9-24-20(3)25(28(32)35-26(24)17-23)10-11-27(31)30-14-12-29(13-15-30)21-6-5-7-22(16-21)33-4/h5-9,16-17H,1,10-15,18H2,2-4H3
• InChIKey: ZIVXOGHJXNLJPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281683
• PubChem CID: 71753545

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.0847816
• LogD (pH = 7.4): 4.085114
• Log P: 4.0851183
• Molar Refractivity: 135.5904 cm^3
• Polarizability: 51.963066 Å^3
• Polar Surface Area: 68.31 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds