2-[4-[5-(3-nitrophenoxy)-1,3-dioxoisoindol-2-yl]phenoxy]acetic acid

C22H14N2O8 — CID 1342179

IUPAC2-[4-[5-(3-nitrophenoxy)-1,3-dioxoisoindol-2-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(N2C(=O)c3ccc(Oc4cccc([N+](=O)[O-])c4)cc3C2=O)cc1
InChIInChI=1S/C22H14N2O8/c25-20(26)12-31-15-6-4-13(5-7-15)23-21(27)18-9-8-17(11-19(18)22(23)28)32-16-3-1-2-14(10-16)24(29)30/h1-11H,12H2,(H,25,26)
InChIKeyXVOFSSVDBVXAGX-UHFFFAOYSA-N
MW434.36 g/mol
LogP3.65
Rot. Bonds7

About 2-[4-[5-(3-nitrophenoxy)-1,3-dioxoisoindol-2-yl]phenoxy]acetic acid

2-[4-[5-(3-nitrophenoxy)-1,3-dioxoisoindol-2-yl]phenoxy]acetic acid (PubChem CID 1342179) has the molecular formula C22H14N2O8 and a molecular weight of 434.36 g/mol. Its IUPAC name is 2-[4-[5-(3-nitrophenoxy)-1,3-dioxoisoindol-2-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[5-(3-nitrophenoxy)-1,3-dioxoisoindol-2-yl]phenoxy]acetic acid
PubChem CID1342179
Molecular FormulaC22H14N2O8
Molecular Weight434.36 g/mol
Exact Mass434.08
IUPAC Name2-[4-[5-(3-nitrophenoxy)-1,3-dioxoisoindol-2-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(N2C(=O)c3ccc(Oc4cccc([N+](=O)[O-])c4)cc3C2=O)cc1
InChIInChI=1S/C22H14N2O8/c25-20(26)12-31-15-6-4-13(5-7-15)23-21(27)18-9-8-17(11-19(18)22(23)28)32-16-3-1-2-14(10-16)24(29)30/h1-11H,12H2,(H,25,26)
InChIKeyXVOFSSVDBVXAGX-UHFFFAOYSA-N
XLogP3.65
TPSA136.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.36
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(3-nitrophenoxy)-1,3-dioxoisoindol-2-yl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[5-(3-nitrophenoxy)-1,3-dioxoisoindol-2-yl]phenoxy]acetic acid (CID 1342179) is 2-[4-[5-(3-nitrophenoxy)-1,3-dioxoisoindol-2-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[5-(3-nitrophenoxy)-1,3-dioxoisoindol-2-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[5-(3-nitrophenoxy)-1,3-dioxoisoindol-2-yl]phenoxy]acetic acid is O=C(O)COc1ccc(N2C(=O)c3ccc(Oc4cccc([N+](=O)[O-])c4)cc3C2=O)cc1.
What is the InChIKey of 2-[4-[5-(3-nitrophenoxy)-1,3-dioxoisoindol-2-yl]phenoxy]acetic acid?
The InChIKey is XVOFSSVDBVXAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N2O8/c25-20(26)12-31-15-6-4-13(5-7-15)23-21(27)18-9-8-17(11-19(18)22(23)28)32-16-3-1-2-14(10-16)24(29)30/h1-11H,12H2,(H,25,26).
What are the key properties of 2-[4-[5-(3-nitrophenoxy)-1,3-dioxoisoindol-2-yl]phenoxy]acetic acid?
2-[4-[5-(3-nitrophenoxy)-1,3-dioxoisoindol-2-yl]phenoxy]acetic acid has a molecular weight of 434.36 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(3-nitrophenoxy)-1,3-dioxoisoindol-2-yl]phenoxy]acetic acid is sourced from PubChem (CID 1342179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).