N-(4-bromo-3-methylphenyl)-3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide

• ChemBase ID: 197067
• Molecular Formular: C23H20BrNO4
• Molecular Mass: 454.3132
• Monoisotopic Mass: 453.05757013
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)Nc1cc(c(cc1)Br)C
• Canonical SMILES: O=C(Nc1ccc(c(c1)C)Br)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C23H20BrNO4/c1-12-8-15(4-6-19(12)24)25-22(26)7-5-16-14(3)18-9-17-13(2)11-28-20(17)10-21(18)29-23(16)27/h4,6,8-11H,5,7H2,1-3H3,(H,25,26)
• InChIKey: FUPJIFFXWIHDNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-bromo-3-methylphenyl)-3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide
• IUPAC Traditional name: N-(4-bromo-3-methylphenyl)-3-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamide

Database IDs

• PubChem SID: 164252977
• PubChem CID: 1750289

CALCULATED PROPERTIES

• Acid pKa: 14.143245
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.436221
• LogD (pH = 7.4): 5.436221
• Log P: 5.436221
• Molar Refractivity: 115.8787 cm^3
• Polarizability: 44.46846 Å^3
• Polar Surface Area: 68.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds