3-(2-{7-methoxy-6-[(1E)-3-oxo-3-phenylprop-1-en-1-yl]-2H-1,3-benzodioxol-5-yl}ethyl)-3-methyl-1-phenylurea

• ChemBase ID: 197813
• Molecular Formular: C27H26N2O5
• Molecular Mass: 458.50574
• Monoisotopic Mass: 458.18417194
• SMILES: c12c(c(/C=C/C(=O)c3ccccc3)c(cc1OCO2)CCN(C(=O)Nc1ccccc1)C)OC
• Canonical SMILES: COc1c(/C=C/C(=O)c2ccccc2)c(CCN(C(=O)Nc2ccccc2)C)cc2c1OCO2
• InChI: InChI=1S/C27H26N2O5/c1-29(27(31)28-21-11-7-4-8-12-21)16-15-20-17-24-26(34-18-33-24)25(32-2)22(20)13-14-23(30)19-9-5-3-6-10-19/h3-14,17H,15-16,18H2,1-2H3,(H,28,31)/b14-13+
• InChIKey: WMDZCSYCSDPRQD-BUHFOSPRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{7-methoxy-6-[(1E)-3-oxo-3-phenylprop-1-en-1-yl]-2H-1,3-benzodioxol-5-yl}ethyl)-3-methyl-1-phenylurea
• IUPAC Traditional name: 3-(2-{7-methoxy-6-[(1E)-3-oxo-3-phenylprop-1-en-1-yl]-2H-1,3-benzodioxol-5-yl}ethyl)-3-methyl-1-phenylurea

Database IDs

• PubChem SID: 164253723
• PubChem CID: 5899703

CALCULATED PROPERTIES

• Acid pKa: 13.4463005
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.7205386
• LogD (pH = 7.4): 4.7205386
• Log P: 4.7205386
• Molar Refractivity: 131.8078 cm^3
• Polarizability: 49.60445 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds