2-[4-(3,4-dimethylphenoxy)phenyl]-4-nitroisoindole-1,3-dione

C22H16N2O5 — CID 4597058

IUPAC2-[4-(3,4-dimethylphenoxy)phenyl]-4-nitroisoindole-1,3-dione
SMILESCc1ccc(Oc2ccc(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)cc2)cc1C
InChIInChI=1S/C22H16N2O5/c1-13-6-9-17(12-14(13)2)29-16-10-7-15(8-11-16)23-21(25)18-4-3-5-19(24(27)28)20(18)22(23)26/h3-12H,1-2H3
InChIKeyAFLQFNZMTWFLCW-UHFFFAOYSA-N
MW388.38 g/mol
LogP4.80
Rot. Bonds4

About 2-[4-(3,4-dimethylphenoxy)phenyl]-4-nitroisoindole-1,3-dione

2-[4-(3,4-dimethylphenoxy)phenyl]-4-nitroisoindole-1,3-dione (PubChem CID 4597058) has the molecular formula C22H16N2O5 and a molecular weight of 388.38 g/mol. Its IUPAC name is 2-[4-(3,4-dimethylphenoxy)phenyl]-4-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-(3,4-dimethylphenoxy)phenyl]-4-nitroisoindole-1,3-dione
PubChem CID4597058
Molecular FormulaC22H16N2O5
Molecular Weight388.38 g/mol
Exact Mass388.11
IUPAC Name2-[4-(3,4-dimethylphenoxy)phenyl]-4-nitroisoindole-1,3-dione
SMILESCc1ccc(Oc2ccc(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)cc2)cc1C
InChIInChI=1S/C22H16N2O5/c1-13-6-9-17(12-14(13)2)29-16-10-7-15(8-11-16)23-21(25)18-4-3-5-19(24(27)28)20(18)22(23)26/h3-12H,1-2H3
InChIKeyAFLQFNZMTWFLCW-UHFFFAOYSA-N
XLogP4.80
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

Analyze 2-[4-(3,4-dimethylphenoxy)phenyl]-4-nitroisoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-(3,4-dimethylphenoxy)phenyl]-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 17297086
N-[2-[4-(3,4-dimethylphenoxy)phenyl]-1,3-dioxoisoindol-4-yl]acetamide
CID 5028313
2-(4-bromo-3,5-dimethylphenyl)-4-nitroisoindole-1,3-dione
CID 1291235
4-nitro-2-(4-propan-2-ylphenyl)isoindole-1,3-dione
CID 19168396
[4-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl] 2-methylprop-2-enoate
CID 1100283
[4-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl] prop-2-enoate
CID 5142305
2-(2,5-dimethylphenyl)-4-nitroisoindole-1,3-dione
CID 757754
(4-tert-butylphenyl) 4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate
CID 626418
4-nitro-2-(2-phenoxyphenyl)isoindole-1,3-dione
CID 67646458
2-(4-chloro-2-methylphenyl)-4-nitroisoindole-1,3-dione
CID 5110936
propyl 4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate
CID 19168389
2-(4-methylphenyl)-5-(3-nitrophenoxy)isoindole-1,3-dione
CID 1115477

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dimethylphenoxy)phenyl]-4-nitroisoindole-1,3-dione?
The IUPAC name of 2-[4-(3,4-dimethylphenoxy)phenyl]-4-nitroisoindole-1,3-dione (CID 4597058) is 2-[4-(3,4-dimethylphenoxy)phenyl]-4-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-[4-(3,4-dimethylphenoxy)phenyl]-4-nitroisoindole-1,3-dione?
The canonical SMILES for 2-[4-(3,4-dimethylphenoxy)phenyl]-4-nitroisoindole-1,3-dione is Cc1ccc(Oc2ccc(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)cc2)cc1C.
What is the InChIKey of 2-[4-(3,4-dimethylphenoxy)phenyl]-4-nitroisoindole-1,3-dione?
The InChIKey is AFLQFNZMTWFLCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O5/c1-13-6-9-17(12-14(13)2)29-16-10-7-15(8-11-16)23-21(25)18-4-3-5-19(24(27)28)20(18)22(23)26/h3-12H,1-2H3.
What are the key properties of 2-[4-(3,4-dimethylphenoxy)phenyl]-4-nitroisoindole-1,3-dione?
2-[4-(3,4-dimethylphenoxy)phenyl]-4-nitroisoindole-1,3-dione has a molecular weight of 388.38 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dimethylphenoxy)phenyl]-4-nitroisoindole-1,3-dione is sourced from PubChem (CID 4597058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).