4-(6-bromo-2-oxo-2H-chromen-3-yl)-7-hydroxy-8-(morpholin-4-ylmethyl)-2H-chromen-2-one

• ChemBase ID: 209834
• Molecular Formular: C23H18BrNO6
• Molecular Mass: 484.29612
• Monoisotopic Mass: 483.0317493
• SMILES: c1(c2c(=O)oc3c(c2)cc(cc3)Br)c2c(c(CN3CCOCC3)c(cc2)O)oc(=O)c1
• Canonical SMILES: Brc1ccc2c(c1)cc(c(=O)o2)c1cc(=O)oc2c1ccc(c2CN1CCOCC1)O
• InChI: InChI=1S/C23H18BrNO6/c24-14-1-4-20-13(9-14)10-17(23(28)30-20)16-11-21(27)31-22-15(16)2-3-19(26)18(22)12-25-5-7-29-8-6-25/h1-4,9-11,26H,5-8,12H2
• InChIKey: FIACVWPVEKBOGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(6-bromo-2-oxo-2H-chromen-3-yl)-7-hydroxy-8-(morpholin-4-ylmethyl)-2H-chromen-2-one
• IUPAC Traditional name: 4-(6-bromo-2-oxochromen-3-yl)-7-hydroxy-8-(morpholin-4-ylmethyl)chromen-2-one

Database IDs

• PubChem SID: 164265744
• PubChem CID: 5578904

CALCULATED PROPERTIES

• Acid pKa: 6.2473354
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8679721
• LogD (pH = 7.4): 2.3110032
• Log P: 2.4552636
• Molar Refractivity: 117.953 cm^3
• Polarizability: 44.792183 Å^3
• Polar Surface Area: 85.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds