4-[[(2R,5S)-3-[4-nitro-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]benzoic acid

C19H14F6N2O6 — CID 139267919

IUPAC4-[[(2R,5S)-3-[4-nitro-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]benzoic acid
SMILESO=C(O)c1ccc(OC[C@@H]2CN(c3ccc([N+](=O)[O-])c(C(F)(F)F)c3)[C@@H](C(F)(F)F)O2)cc1
InChIInChI=1S/C19H14F6N2O6/c20-18(21,22)14-7-11(3-6-15(14)27(30)31)26-8-13(33-17(26)19(23,24)25)9-32-12-4-1-10(2-5-12)16(28)29/h1-7,13,17H,8-9H2,(H,28,29)/t13-,17+/m0/s1
InChIKeyWRXZFIVGOHHZKX-SUMWQHHRSA-N
MW480.32 g/mol
LogP4.48
Rot. Bonds6

About 4-[[(2R,5S)-3-[4-nitro-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]benzoic acid

4-[[(2R,5S)-3-[4-nitro-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]benzoic acid (PubChem CID 139267919) has the molecular formula C19H14F6N2O6 and a molecular weight of 480.32 g/mol. Its IUPAC name is 4-[[(2R,5S)-3-[4-nitro-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]benzoic acid.

Molecular Properties

Compound Name4-[[(2R,5S)-3-[4-nitro-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]benzoic acid
PubChem CID139267919
Molecular FormulaC19H14F6N2O6
Molecular Weight480.32 g/mol
Exact Mass480.08
IUPAC Name4-[[(2R,5S)-3-[4-nitro-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]benzoic acid
SMILESO=C(O)c1ccc(OC[C@@H]2CN(c3ccc([N+](=O)[O-])c(C(F)(F)F)c3)[C@@H](C(F)(F)F)O2)cc1
InChIInChI=1S/C19H14F6N2O6/c20-18(21,22)14-7-11(3-6-15(14)27(30)31)26-8-13(33-17(26)19(23,24)25)9-32-12-4-1-10(2-5-12)16(28)29/h1-7,13,17H,8-9H2,(H,28,29)/t13-,17+/m0/s1
InChIKeyWRXZFIVGOHHZKX-SUMWQHHRSA-N
XLogP4.48
TPSA102.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.32
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,5S)-3-[4-nitro-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]benzoic acid?
The IUPAC name of 4-[[(2R,5S)-3-[4-nitro-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]benzoic acid (CID 139267919) is 4-[[(2R,5S)-3-[4-nitro-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]benzoic acid.
What is the SMILES notation for 4-[[(2R,5S)-3-[4-nitro-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]benzoic acid?
The canonical SMILES for 4-[[(2R,5S)-3-[4-nitro-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]benzoic acid is O=C(O)c1ccc(OC[C@@H]2CN(c3ccc([N+](=O)[O-])c(C(F)(F)F)c3)[C@@H](C(F)(F)F)O2)cc1.
What is the InChIKey of 4-[[(2R,5S)-3-[4-nitro-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]benzoic acid?
The InChIKey is WRXZFIVGOHHZKX-SUMWQHHRSA-N. The full InChI is InChI=1S/C19H14F6N2O6/c20-18(21,22)14-7-11(3-6-15(14)27(30)31)26-8-13(33-17(26)19(23,24)25)9-32-12-4-1-10(2-5-12)16(28)29/h1-7,13,17H,8-9H2,(H,28,29)/t13-,17+/m0/s1.
What are the key properties of 4-[[(2R,5S)-3-[4-nitro-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]benzoic acid?
4-[[(2R,5S)-3-[4-nitro-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]benzoic acid has a molecular weight of 480.32 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R,5S)-3-[4-nitro-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]benzoic acid is sourced from PubChem (CID 139267919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).