3-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-1-(4-methoxyphenyl)urea

• ChemBase ID: 188730
• Molecular Formular: C18H18N2O6
• Molecular Mass: 358.34532
• Monoisotopic Mass: 358.11648631
• SMILES: c12C(=O)OC(NC(=O)Nc3ccc(cc3)OC)c1ccc(c2OC)OC
• Canonical SMILES: COc1ccc(cc1)NC(=O)NC1OC(=O)c2c1ccc(c2OC)OC
• InChI: InChI=1S/C18H18N2O6/c1-23-11-6-4-10(5-7-11)19-18(22)20-16-12-8-9-13(24-2)15(25-3)14(12)17(21)26-16/h4-9,16H,1-3H3,(H2,19,20,22)
• InChIKey: DWHWHTGKAZPZJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-1-(4-methoxyphenyl)urea
• IUPAC Traditional name: 3-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-1-(4-methoxyphenyl)urea

Database IDs

• PubChem SID: 164244640
• PubChem CID: 5191065

CALCULATED PROPERTIES

• Acid pKa: 13.8675995
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3103762
• LogD (pH = 7.4): 2.310376
• Log P: 2.3103762
• Molar Refractivity: 93.2905 cm^3
• Polarizability: 35.411995 Å^3
• Polar Surface Area: 95.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds