3-(4-bromophenyl)-4-methyl-2-oxo-2H-chromen-6-yl acetate

• ChemBase ID: 193756
• Molecular Formular: C18H13BrO4
• Molecular Mass: 373.19742
• Monoisotopic Mass: 371.9997209
• SMILES: c1(c(c(=O)oc2c1cc(OC(=O)C)cc2)c1ccc(cc1)Br)C
• Canonical SMILES: CC(=O)Oc1ccc2c(c1)c(C)c(c(=O)o2)c1ccc(cc1)Br
• InChI: InChI=1S/C18H13BrO4/c1-10-15-9-14(22-11(2)20)7-8-16(15)23-18(21)17(10)12-3-5-13(19)6-4-12/h3-9H,1-2H3
• InChIKey: SHVKRMLOBBKOKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromophenyl)-4-methyl-2-oxo-2H-chromen-6-yl acetate
• IUPAC Traditional name: 3-(4-bromophenyl)-4-methyl-2-oxochromen-6-yl acetate

Database IDs

• PubChem SID: 164249666
• PubChem CID: 1299717

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.126856
• LogD (pH = 7.4): 4.126856
• Log P: 4.126856
• Molar Refractivity: 89.0379 cm^3
• Polarizability: 34.400383 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds