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

• ChemBase ID: 188969
• Molecular Formular: C14H16N2O5
• Molecular Mass: 292.28724
• Monoisotopic Mass: 292.10592162
• SMILES: c12C(=O)OC(c1ccc(c2OC)OC)NC(=O)NCC=C
• Canonical SMILES: C=CCNC(=O)NC1OC(=O)c2c1ccc(c2OC)OC
• InChI: InChI=1S/C14H16N2O5/c1-4-7-15-14(18)16-12-8-5-6-9(19-2)11(20-3)10(8)13(17)21-12/h4-6,12H,1,7H2,2-3H3,(H2,15,16,18)
• InChIKey: IYIVCABIQHUMPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244879
• PubChem CID: 3739617

CALCULATED PROPERTIES

• Acid pKa: 11.723818
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1817285
• LogD (pH = 7.4): 1.1817105
• Log P: 1.1817287
• Molar Refractivity: 74.4316 cm^3
• Polarizability: 28.6025 Å^3
• Polar Surface Area: 85.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds