4-(5-bromo-3-methyl-1-benzofuran-2-yl)-7-methyl-2H-chromen-2-one

• ChemBase ID: 201797
• Molecular Formular: C19H13BrO3
• Molecular Mass: 369.20872
• Monoisotopic Mass: 368.00480628
• SMILES: c1(c2c3c(oc(=O)c2)cc(cc3)C)c(c2c(o1)ccc(c2)Br)C
• Canonical SMILES: Cc1ccc2c(c1)oc(=O)cc2c1oc2c(c1C)cc(cc2)Br
• InChI: InChI=1S/C19H13BrO3/c1-10-3-5-13-15(9-18(21)22-17(13)7-10)19-11(2)14-8-12(20)4-6-16(14)23-19/h3-9H,1-2H3
• InChIKey: SKFQGSABPZTIMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-bromo-3-methyl-1-benzofuran-2-yl)-7-methyl-2H-chromen-2-one
• IUPAC Traditional name: 4-(5-bromo-3-methyl-1-benzofuran-2-yl)-7-methylchromen-2-one

Database IDs

• PubChem SID: 164257707
• PubChem CID: 1523017

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.091278
• LogD (pH = 7.4): 5.091278
• Log P: 5.091278
• Molar Refractivity: 101.5251 cm^3
• Polarizability: 35.876198 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds