(4S)-4-benzyl-3-[(2S)-3-(2-bromo-4-methoxyphenyl)-2-(4-methoxyphenyl)propanoyl]-1,3-oxazolidin-2-one

• ChemBase ID: 161452
• Molecular Formular: C27H26BrNO5
• Molecular Mass: 524.40304
• Monoisotopic Mass: 523.09943494
• SMILES: c1c(ccc(c1)[C@@H](C(=O)N1[C@H](COC1=O)Cc1ccccc1)Cc1ccc(cc1Br)OC)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)Cc1ccc(cc1Br)OC
• InChI: InChI=1S/C27H26BrNO5/c1-32-22-11-8-19(9-12-22)24(15-20-10-13-23(33-2)16-25(20)28)26(30)29-21(17-34-27(29)31)14-18-6-4-3-5-7-18/h3-13,16,21,24H,14-15,17H2,1-2H3/t21-,24-/m0/s1
• InChIKey: CBSXPUVKDPDGEV-URXFXBBRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-4-benzyl-3-[(2S)-3-(2-bromo-4-methoxyphenyl)-2-(4-methoxyphenyl)propanoyl]-1,3-oxazolidin-2-one
• IUPAC Traditional name: (4S)-4-benzyl-3-[(2S)-3-(2-bromo-4-methoxyphenyl)-2-(4-methoxyphenyl)propanoyl]-1,3-oxazolidin-2-one
• Synonyms: (4S)-3-[(2S)-3-(2-Bromo-4-methoxyphenyl)-2-(4-methoxyphenyl)-1-oxopropyl]-4-(phenylmethyl)-2-oxazolidinone; (S)-4-Benzyl-3-[(S)-3-(2-bromo-4-methoxyphenyl)-2-(4-methoxyphenyl)propanoyl]-2-oxazolidinone

Database IDs

• CAS Number: 917379-10-3
• PubChem SID: 162255587
• PubChem CID: 15606227

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.1117725
• LogD (pH = 7.4): 6.1117725
• Log P: 6.1117725
• Molar Refractivity: 132.1625 cm^3
• Polarizability: 51.418148 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: White Solid