4-[[3-(4-nitrophenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]benzoic acid

C17H14N2O7 — CID 11405654

IUPAC4-[[3-(4-nitrophenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]benzoic acid
SMILESO=C(O)c1ccc(OCC2CN(c3ccc([N+](=O)[O-])cc3)C(=O)O2)cc1
InChIInChI=1S/C17H14N2O7/c20-16(21)11-1-7-14(8-2-11)25-10-15-9-18(17(22)26-15)12-3-5-13(6-4-12)19(23)24/h1-8,15H,9-10H2,(H,20,21)
InChIKeyYHQNRLATJSQJCS-UHFFFAOYSA-N
MW358.31 g/mol
LogP2.70
Rot. Bonds6

About 4-[[3-(4-nitrophenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]benzoic acid

4-[[3-(4-nitrophenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]benzoic acid (PubChem CID 11405654) has the molecular formula C17H14N2O7 and a molecular weight of 358.31 g/mol. Its IUPAC name is 4-[[3-(4-nitrophenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]benzoic acid.

Molecular Properties

Compound Name4-[[3-(4-nitrophenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]benzoic acid
PubChem CID11405654
Molecular FormulaC17H14N2O7
Molecular Weight358.31 g/mol
Exact Mass358.08
IUPAC Name4-[[3-(4-nitrophenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]benzoic acid
SMILESO=C(O)c1ccc(OCC2CN(c3ccc([N+](=O)[O-])cc3)C(=O)O2)cc1
InChIInChI=1S/C17H14N2O7/c20-16(21)11-1-7-14(8-2-11)25-10-15-9-18(17(22)26-15)12-3-5-13(6-4-12)19(23)24/h1-8,15H,9-10H2,(H,20,21)
InChIKeyYHQNRLATJSQJCS-UHFFFAOYSA-N
XLogP2.70
TPSA119.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.31
LogP ≤ 52.70
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-[[3-(4-nitrophenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]benzoic acid?
The IUPAC name of 4-[[3-(4-nitrophenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]benzoic acid (CID 11405654) is 4-[[3-(4-nitrophenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]benzoic acid.
What is the SMILES notation for 4-[[3-(4-nitrophenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]benzoic acid?
The canonical SMILES for 4-[[3-(4-nitrophenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]benzoic acid is O=C(O)c1ccc(OCC2CN(c3ccc([N+](=O)[O-])cc3)C(=O)O2)cc1.
What is the InChIKey of 4-[[3-(4-nitrophenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]benzoic acid?
The InChIKey is YHQNRLATJSQJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O7/c20-16(21)11-1-7-14(8-2-11)25-10-15-9-18(17(22)26-15)12-3-5-13(6-4-12)19(23)24/h1-8,15H,9-10H2,(H,20,21).
What are the key properties of 4-[[3-(4-nitrophenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]benzoic acid?
4-[[3-(4-nitrophenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]benzoic acid has a molecular weight of 358.31 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-nitrophenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]benzoic acid is sourced from PubChem (CID 11405654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).