4-[3-(4-carboxyphenoxy)-5-nitrophenoxy]benzoic acid

C20H13NO8 — CID 1102917

IUPAC4-[3-(4-carboxyphenoxy)-5-nitrophenoxy]benzoic acid
SMILESO=C(O)c1ccc(Oc2cc(Oc3ccc(C(=O)O)cc3)cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H13NO8/c22-19(23)12-1-5-15(6-2-12)28-17-9-14(21(26)27)10-18(11-17)29-16-7-3-13(4-8-16)20(24)25/h1-11H,(H,22,23)(H,24,25)
InChIKeyIWBPPRDGNOTKQZ-UHFFFAOYSA-N
MW395.32 g/mol
LogP4.58
Rot. Bonds7

About 4-[3-(4-carboxyphenoxy)-5-nitrophenoxy]benzoic acid

4-[3-(4-carboxyphenoxy)-5-nitrophenoxy]benzoic acid (PubChem CID 1102917) has the molecular formula C20H13NO8 and a molecular weight of 395.32 g/mol. Its IUPAC name is 4-[3-(4-carboxyphenoxy)-5-nitrophenoxy]benzoic acid.

Molecular Properties

Compound Name4-[3-(4-carboxyphenoxy)-5-nitrophenoxy]benzoic acid
PubChem CID1102917
Molecular FormulaC20H13NO8
Molecular Weight395.32 g/mol
Exact Mass395.06
IUPAC Name4-[3-(4-carboxyphenoxy)-5-nitrophenoxy]benzoic acid
SMILESO=C(O)c1ccc(Oc2cc(Oc3ccc(C(=O)O)cc3)cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H13NO8/c22-19(23)12-1-5-15(6-2-12)28-17-9-14(21(26)27)10-18(11-17)29-16-7-3-13(4-8-16)20(24)25/h1-11H,(H,22,23)(H,24,25)
InChIKeyIWBPPRDGNOTKQZ-UHFFFAOYSA-N
XLogP4.58
TPSA136.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.32
LogP ≤ 54.58
H-Bond Donors ≤ 52
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-carboxyphenoxy)-5-nitrophenoxy]benzoic acid?
The IUPAC name of 4-[3-(4-carboxyphenoxy)-5-nitrophenoxy]benzoic acid (CID 1102917) is 4-[3-(4-carboxyphenoxy)-5-nitrophenoxy]benzoic acid.
What is the SMILES notation for 4-[3-(4-carboxyphenoxy)-5-nitrophenoxy]benzoic acid?
The canonical SMILES for 4-[3-(4-carboxyphenoxy)-5-nitrophenoxy]benzoic acid is O=C(O)c1ccc(Oc2cc(Oc3ccc(C(=O)O)cc3)cc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-[3-(4-carboxyphenoxy)-5-nitrophenoxy]benzoic acid?
The InChIKey is IWBPPRDGNOTKQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13NO8/c22-19(23)12-1-5-15(6-2-12)28-17-9-14(21(26)27)10-18(11-17)29-16-7-3-13(4-8-16)20(24)25/h1-11H,(H,22,23)(H,24,25).
What are the key properties of 4-[3-(4-carboxyphenoxy)-5-nitrophenoxy]benzoic acid?
4-[3-(4-carboxyphenoxy)-5-nitrophenoxy]benzoic acid has a molecular weight of 395.32 g/mol, XLogP of 4.58, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-carboxyphenoxy)-5-nitrophenoxy]benzoic acid is sourced from PubChem (CID 1102917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).