2-[3-[4-bromo-2-[[(5S)-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]phenoxy]-4-hydroxyphenyl]acetic acid

C24H20BrNO6 — CID 70989648

About 2-[3-[4-bromo-2-[[(5S)-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]phenoxy]-4-hydroxyphenyl]acetic acid

2-[3-[4-bromo-2-[[(5S)-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]phenoxy]-4-hydroxyphenyl]acetic acid (PubChem CID 70989648) has the molecular formula C24H20BrNO6 and a molecular weight of 498.33 g/mol. Its IUPAC name is 2-[3-[4-bromo-2-[[(5S)-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]phenoxy]-4-hydroxyphenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[4-bromo-2-[[(5S)-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]phenoxy]-4-hydroxyphenyl]acetic acid
• PubChem CID: 70989648
• Molecular Formula: C24H20BrNO6
• Molecular Weight: 498.33 g/mol
• Exact Mass: 497.05
• IUPAC Name: 2-[3-[4-bromo-2-[[(5S)-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]phenoxy]-4-hydroxyphenyl]acetic acid
• SMILES: O=C(O)Cc1ccc(O)c(Oc2ccc(Br)cc2CN2C[C@H](c3ccccc3)OC2=O)c1
• InChI: InChI=1S/C24H20BrNO6/c25-18-7-9-20(31-21-10-15(11-23(28)29)6-8-19(21)27)17(12-18)13-26-14-22(32-24(26)30)16-4-2-1-3-5-16/h1-10,12,22,27H,11,13-14H2,(H,28,29)/t22-/m1/s1
• InChIKey: RINNURWVVOBSLS-JOCHJYFZSA-N
• XLogP: 5.27
• TPSA: 96.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.33
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-bromo-2-[[(5S)-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]phenoxy]-4-hydroxyphenyl]acetic acid?

The IUPAC name of 2-[3-[4-bromo-2-[[(5S)-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]phenoxy]-4-hydroxyphenyl]acetic acid (CID 70989648) is 2-[3-[4-bromo-2-[[(5S)-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]phenoxy]-4-hydroxyphenyl]acetic acid.

What is the SMILES notation for 2-[3-[4-bromo-2-[[(5S)-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]phenoxy]-4-hydroxyphenyl]acetic acid?

The canonical SMILES for 2-[3-[4-bromo-2-[[(5S)-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]phenoxy]-4-hydroxyphenyl]acetic acid is O=C(O)Cc1ccc(O)c(Oc2ccc(Br)cc2CN2C[C@H](c3ccccc3)OC2=O)c1.

What is the InChIKey of 2-[3-[4-bromo-2-[[(5S)-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]phenoxy]-4-hydroxyphenyl]acetic acid?

The InChIKey is RINNURWVVOBSLS-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H20BrNO6/c25-18-7-9-20(31-21-10-15(11-23(28)29)6-8-19(21)27)17(12-18)13-26-14-22(32-24(26)30)16-4-2-1-3-5-16/h1-10,12,22,27H,11,13-14H2,(H,28,29)/t22-/m1/s1.

What are the key properties of 2-[3-[4-bromo-2-[[(5S)-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]phenoxy]-4-hydroxyphenyl]acetic acid?

2-[3-[4-bromo-2-[[(5S)-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]phenoxy]-4-hydroxyphenyl]acetic acid has a molecular weight of 498.33 g/mol, XLogP of 5.27, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-bromo-2-[[(5S)-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]phenoxy]-4-hydroxyphenyl]acetic acid is sourced from PubChem (CID 70989648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).