N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-(4-methoxyphenyl)-3-nitrobenzamide

C24H19N3O6 — CID 2342228

IUPACN-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-(4-methoxyphenyl)-3-nitrobenzamide
SMILESCOc1ccc(N(CCN2C(=O)c3ccccc3C2=O)C(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C24H19N3O6/c1-33-19-11-9-17(10-12-19)25(22(28)16-5-4-6-18(15-16)27(31)32)13-14-26-23(29)20-7-2-3-8-21(20)24(26)30/h2-12,15H,13-14H2,1H3
InChIKeyODMCWJRQUMRGMT-UHFFFAOYSA-N
MW445.43 g/mol
LogP3.55
Rot. Bonds7

About N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-(4-methoxyphenyl)-3-nitrobenzamide

N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-(4-methoxyphenyl)-3-nitrobenzamide (PubChem CID 2342228) has the molecular formula C24H19N3O6 and a molecular weight of 445.43 g/mol. Its IUPAC name is N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-(4-methoxyphenyl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-(4-methoxyphenyl)-3-nitrobenzamide
PubChem CID2342228
Molecular FormulaC24H19N3O6
Molecular Weight445.43 g/mol
Exact Mass445.13
IUPAC NameN-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-(4-methoxyphenyl)-3-nitrobenzamide
SMILESCOc1ccc(N(CCN2C(=O)c3ccccc3C2=O)C(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C24H19N3O6/c1-33-19-11-9-17(10-12-19)25(22(28)16-5-4-6-18(15-16)27(31)32)13-14-26-23(29)20-7-2-3-8-21(20)24(26)30/h2-12,15H,13-14H2,1H3
InChIKeyODMCWJRQUMRGMT-UHFFFAOYSA-N
XLogP3.55
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.43
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-(4-methoxyphenyl)-3-nitrobenzamide?
The IUPAC name of N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-(4-methoxyphenyl)-3-nitrobenzamide (CID 2342228) is N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-(4-methoxyphenyl)-3-nitrobenzamide.
What is the SMILES notation for N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-(4-methoxyphenyl)-3-nitrobenzamide?
The canonical SMILES for N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-(4-methoxyphenyl)-3-nitrobenzamide is COc1ccc(N(CCN2C(=O)c3ccccc3C2=O)C(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-(4-methoxyphenyl)-3-nitrobenzamide?
The InChIKey is ODMCWJRQUMRGMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O6/c1-33-19-11-9-17(10-12-19)25(22(28)16-5-4-6-18(15-16)27(31)32)13-14-26-23(29)20-7-2-3-8-21(20)24(26)30/h2-12,15H,13-14H2,1H3.
What are the key properties of N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-(4-methoxyphenyl)-3-nitrobenzamide?
N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-(4-methoxyphenyl)-3-nitrobenzamide has a molecular weight of 445.43 g/mol, XLogP of 3.55, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-(4-methoxyphenyl)-3-nitrobenzamide is sourced from PubChem (CID 2342228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).