2-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-nitrophenoxy)isoindole-1,3-dione

C24H20N2O7 — CID 4560237

IUPAC2-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-nitrophenoxy)isoindole-1,3-dione
SMILESCOc1ccc(CCN2C(=O)c3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3C2=O)cc1OC
InChIInChI=1S/C24H20N2O7/c1-31-21-10-3-15(13-22(21)32-2)11-12-25-23(27)19-9-8-18(14-20(19)24(25)28)33-17-6-4-16(5-7-17)26(29)30/h3-10,13-14H,11-12H2,1-2H3
InChIKeyIUOGBEJQZLEXIJ-UHFFFAOYSA-N
MW448.43 g/mol
LogP4.24
Rot. Bonds8

About 2-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-nitrophenoxy)isoindole-1,3-dione

2-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-nitrophenoxy)isoindole-1,3-dione (PubChem CID 4560237) has the molecular formula C24H20N2O7 and a molecular weight of 448.43 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-nitrophenoxy)isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-nitrophenoxy)isoindole-1,3-dione
PubChem CID4560237
Molecular FormulaC24H20N2O7
Molecular Weight448.43 g/mol
Exact Mass448.13
IUPAC Name2-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-nitrophenoxy)isoindole-1,3-dione
SMILESCOc1ccc(CCN2C(=O)c3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3C2=O)cc1OC
InChIInChI=1S/C24H20N2O7/c1-31-21-10-3-15(13-22(21)32-2)11-12-25-23(27)19-9-8-18(14-20(19)24(25)28)33-17-6-4-16(5-7-17)26(29)30/h3-10,13-14H,11-12H2,1-2H3
InChIKeyIUOGBEJQZLEXIJ-UHFFFAOYSA-N
XLogP4.24
TPSA108.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.43
LogP ≤ 54.24
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-(2-methoxyethyl)-5-(4-nitrophenoxy)isoindole-1,3-dione
CID 17359550
3-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]propyl acetate
CID 2264146
2-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dioxoisoindole-5-carboxamide
CID 29139498
2-(5-chloro-2,4-dimethoxyphenyl)-5-(4-nitrophenoxy)isoindole-1,3-dione
CID 17359549
(4Z)-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4-nitrophenyl)methylidene]-3-azabicyclo[3.1.0]hexan-2-one
CID 102447636
2-(3-imidazol-1-ylpropyl)-5-(4-nitrophenoxy)isoindole-1,3-dione
CID 1414644
2-(4-nitrophenyl)-5-[2-(4-nitrophenyl)-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione
CID 3109986
(2S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-nitrophenyl)-1,3-thiazolidin-4-one
CID 1121586
2-(3,4-dimethoxyphenyl)-N-methyl-N-[(4-nitrophenyl)methyl]ethanamine
CID 2842584
2-(3,4-dimethoxyphenyl)-5-nitroisoindole-1,3-dione
CID 110168012
2-[(4-methoxyphenyl)methyl]-5-[2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione
CID 23939601
(3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(4-nitrophenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 7083539

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-nitrophenoxy)isoindole-1,3-dione?
The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-nitrophenoxy)isoindole-1,3-dione (CID 4560237) is 2-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-nitrophenoxy)isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-nitrophenoxy)isoindole-1,3-dione?
The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-nitrophenoxy)isoindole-1,3-dione is COc1ccc(CCN2C(=O)c3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3C2=O)cc1OC.
What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-nitrophenoxy)isoindole-1,3-dione?
The InChIKey is IUOGBEJQZLEXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O7/c1-31-21-10-3-15(13-22(21)32-2)11-12-25-23(27)19-9-8-18(14-20(19)24(25)28)33-17-6-4-16(5-7-17)26(29)30/h3-10,13-14H,11-12H2,1-2H3.
What are the key properties of 2-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-nitrophenoxy)isoindole-1,3-dione?
2-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-nitrophenoxy)isoindole-1,3-dione has a molecular weight of 448.43 g/mol, XLogP of 4.24, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-nitrophenoxy)isoindole-1,3-dione is sourced from PubChem (CID 4560237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).