methyl 4-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]benzoate

C22H14N2O7 — CID 2831526

IUPACmethyl 4-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)c3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3C2=O)cc1
InChIInChI=1S/C22H14N2O7/c1-30-22(27)13-2-4-14(5-3-13)23-20(25)18-11-10-17(12-19(18)21(23)26)31-16-8-6-15(7-9-16)24(28)29/h2-12H,1H3
InChIKeyVPZHLYJFOPXCAS-UHFFFAOYSA-N
MW418.36 g/mol
LogP3.97
Rot. Bonds5

About methyl 4-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]benzoate

methyl 4-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]benzoate (PubChem CID 2831526) has the molecular formula C22H14N2O7 and a molecular weight of 418.36 g/mol. Its IUPAC name is methyl 4-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]benzoate
PubChem CID2831526
Molecular FormulaC22H14N2O7
Molecular Weight418.36 g/mol
Exact Mass418.08
IUPAC Namemethyl 4-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)c3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3C2=O)cc1
InChIInChI=1S/C22H14N2O7/c1-30-22(27)13-2-4-14(5-3-13)23-20(25)18-11-10-17(12-19(18)21(23)26)31-16-8-6-15(7-9-16)24(28)29/h2-12H,1H3
InChIKeyVPZHLYJFOPXCAS-UHFFFAOYSA-N
XLogP3.97
TPSA116.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.36
LogP ≤ 53.97
H-Bond Donors ≤ 50
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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Related Compounds

2-(4-nitrophenyl)-5-[2-(4-nitrophenyl)-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione
CID 3109986
[4-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]phenyl] acetate
CID 1115457
methyl 4-[[2-(4-nitrophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoate
CID 2854078
2-(4-iodophenyl)-5-(4-nitrophenoxy)isoindole-1,3-dione
CID 1126520
5-methoxy-2-(4-nitrophenyl)isoindole-1,3-dione
CID 68976074
5-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]benzene-1,3-dicarboxylic acid
CID 2834936
2-[3-(4-nitrophenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 1365686
[2-(4-nitrophenyl)-2-oxoethyl] 2-[4-(3,4-dimethylphenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate
CID 3500094
2-(4-methoxycarbonylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 4163716
2-(4-acetylphenyl)-5-[2-(4-acetylphenyl)-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione
CID 1365085
4-[5-(2,4-dinitrophenoxy)-1,3-dioxoisoindol-2-yl]benzoic acid
CID 5115325
4-[5-(4-methylphenoxy)-1,3-dioxoisoindol-2-yl]benzoate
CID 7046804

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]benzoate?
The IUPAC name of methyl 4-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]benzoate (CID 2831526) is methyl 4-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]benzoate.
What is the SMILES notation for methyl 4-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]benzoate?
The canonical SMILES for methyl 4-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]benzoate is COC(=O)c1ccc(N2C(=O)c3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3C2=O)cc1.
What is the InChIKey of methyl 4-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]benzoate?
The InChIKey is VPZHLYJFOPXCAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N2O7/c1-30-22(27)13-2-4-14(5-3-13)23-20(25)18-11-10-17(12-19(18)21(23)26)31-16-8-6-15(7-9-16)24(28)29/h2-12H,1H3.
What are the key properties of methyl 4-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]benzoate?
methyl 4-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]benzoate has a molecular weight of 418.36 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]benzoate is sourced from PubChem (CID 2831526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).