3-(6-bromo-2,4-dihydro-1,3-benzodioxin-8-yl)-7-methyl-4H-chromen-4-one

• ChemBase ID: 182863
• Molecular Formular: C18H13BrO4
• Molecular Mass: 373.19742
• Monoisotopic Mass: 371.9997209
• SMILES: c1(c2c3c(cc(c2)Br)COCO3)c(=O)c2c(oc1)cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)occ(c2=O)c1cc(Br)cc2c1OCOC2
• InChI: InChI=1S/C18H13BrO4/c1-10-2-3-13-16(4-10)22-8-15(17(13)20)14-6-12(19)5-11-7-21-9-23-18(11)14/h2-6,8H,7,9H2,1H3
• InChIKey: JHPQUCSZCMKYNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-bromo-2,4-dihydro-1,3-benzodioxin-8-yl)-7-methyl-4H-chromen-4-one
• IUPAC Traditional name: 3-(6-bromo-2,4-dihydro-1,3-benzodioxin-8-yl)-7-methylchromen-4-one

Database IDs

• PubChem SID: 164238773
• PubChem CID: 1181841

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.276424
• LogD (pH = 7.4): 4.276424
• Log P: 4.276424
• Molar Refractivity: 89.275 cm^3
• Polarizability: 34.143642 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds