[4-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]phenyl] acetate

C22H14N2O7 — CID 1115457

IUPAC[4-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(N2C(=O)c3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3C2=O)cc1
InChIInChI=1S/C22H14N2O7/c1-13(25)30-16-6-2-14(3-7-16)23-21(26)19-11-10-18(12-20(19)22(23)27)31-17-8-4-15(5-9-17)24(28)29/h2-12H,1H3
InChIKeyFDTACVKEVCPNFH-UHFFFAOYSA-N
MW418.36 g/mol
LogP4.11
Rot. Bonds5

About [4-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]phenyl] acetate

[4-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]phenyl] acetate (PubChem CID 1115457) has the molecular formula C22H14N2O7 and a molecular weight of 418.36 g/mol. Its IUPAC name is [4-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]phenyl] acetate
PubChem CID1115457
Molecular FormulaC22H14N2O7
Molecular Weight418.36 g/mol
Exact Mass418.08
IUPAC Name[4-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(N2C(=O)c3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3C2=O)cc1
InChIInChI=1S/C22H14N2O7/c1-13(25)30-16-6-2-14(3-7-16)23-21(26)19-11-10-18(12-20(19)22(23)27)31-17-8-4-15(5-9-17)24(28)29/h2-12H,1H3
InChIKeyFDTACVKEVCPNFH-UHFFFAOYSA-N
XLogP4.11
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 ≤ 54.11
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': 'phenol_ester', '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
methyl 4-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]benzoate
CID 2831526
2-(4-iodophenyl)-5-(4-nitrophenoxy)isoindole-1,3-dione
CID 1126520
5-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]benzene-1,3-dicarboxylic acid
CID 2834936
5-methoxy-2-(4-nitrophenyl)isoindole-1,3-dione
CID 68976074
2-(4-methylphenyl)-5-(3-nitrophenoxy)isoindole-1,3-dione
CID 1115477
5-nitro-2-[4-[4-[4-[4-(5-nitro-1,3-dioxoisoindol-2-yl)phenoxy]phenyl]sulfonylphenoxy]phenyl]isoindole-1,3-dione
CID 3108370
[2-(4-nitrophenyl)-2-oxoethyl] 2-[4-(3,4-dimethylphenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate
CID 3500094
2-(4-acetyloxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 6920498
2-[3-(4-nitrophenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 1365686
2-[3-(1,3-dioxo-2-phenylisoindol-5-yl)oxyphenyl]-5-nitroisoindole-1,3-dione
CID 1132321
2-(2-hydroxy-4-nitrophenyl)-5-(4-nitrophenoxy)isoindole-1,3-dione
CID 17296478

Frequently Asked Questions

What is the IUPAC name of [4-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]phenyl] acetate?
The IUPAC name of [4-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]phenyl] acetate (CID 1115457) is [4-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]phenyl] acetate.
What is the SMILES notation for [4-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]phenyl] acetate?
The canonical SMILES for [4-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]phenyl] acetate is CC(=O)Oc1ccc(N2C(=O)c3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3C2=O)cc1.
What is the InChIKey of [4-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]phenyl] acetate?
The InChIKey is FDTACVKEVCPNFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N2O7/c1-13(25)30-16-6-2-14(3-7-16)23-21(26)19-11-10-18(12-20(19)22(23)27)31-17-8-4-15(5-9-17)24(28)29/h2-12H,1H3.
What are the key properties of [4-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]phenyl] acetate?
[4-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]phenyl] acetate has a molecular weight of 418.36 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]phenyl] acetate is sourced from PubChem (CID 1115457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).