3-[(1S)-1-(4-bromophenyl)-2-methylpropyl]-4-hydroxy-2H-chromen-2-one

• ChemBase ID: 6265
• Molecular Formular: C19H17BrO3
• Molecular Mass: 373.24048
• Monoisotopic Mass: 372.0361064
• SMILES: c1(c(=O)oc2c(c1O)cccc2)[C@H](c1ccc(cc1)Br)C(C)C
• Canonical SMILES: CC([C@H](c1c(=O)oc2c(c1O)cccc2)c1ccc(cc1)Br)C
• InChI: InChI=1S/C19H17BrO3/c1-11(2)16(12-7-9-13(20)10-8-12)17-18(21)14-5-3-4-6-15(14)23-19(17)22/h3-11,16,21H,1-2H3/t16-/m0/s1
• InChIKey: KGDWLSFLMSFPSU-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1S)-1-(4-bromophenyl)-2-methylpropyl]-4-hydroxy-2H-chromen-2-one
• IUPAC Traditional name: 3-[(1S)-1-(4-bromophenyl)-2-methylpropyl]-4-hydroxychromen-2-one
• Synonyms: 3-[1-(4-BROMO-PHENYL)-2-METHYL-PROPYL]-4-HYDROXY-CHROMEN-2-ONE

Database IDs

• PubChem SID: 99445133; 160969690
• PubChem CID: 448921; 54693872

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.0005374
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.6720963
• LogD (pH = 7.4): 3.3905008
• Log P: 4.7910953
• Molar Refractivity: 93.815 cm^3
• Polarizability: 35.983337 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.76
• LOG S: -5.22
• Solubility (Water): 2.25e-03 g/l

DETAILS

DrugBank - DB08662

Drug information: experimental