2-(1,3-dioxoisoindol-2-yl)-N-(4-ethoxyphenyl)-3-(4-nitrophenyl)propanamide

C25H21N3O6 — CID 2833986

IUPAC2-(1,3-dioxoisoindol-2-yl)-N-(4-ethoxyphenyl)-3-(4-nitrophenyl)propanamide
SMILESCCOc1ccc(NC(=O)C(Cc2ccc([N+](=O)[O-])cc2)N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C25H21N3O6/c1-2-34-19-13-9-17(10-14-19)26-23(29)22(15-16-7-11-18(12-8-16)28(32)33)27-24(30)20-5-3-4-6-21(20)25(27)31/h3-14,22H,2,15H2,1H3,(H,26,29)
InChIKeyKLEINYWBWUODLN-UHFFFAOYSA-N
MW459.46 g/mol
LogP3.84
Rot. Bonds8

About 2-(1,3-dioxoisoindol-2-yl)-N-(4-ethoxyphenyl)-3-(4-nitrophenyl)propanamide

2-(1,3-dioxoisoindol-2-yl)-N-(4-ethoxyphenyl)-3-(4-nitrophenyl)propanamide (PubChem CID 2833986) has the molecular formula C25H21N3O6 and a molecular weight of 459.46 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)-N-(4-ethoxyphenyl)-3-(4-nitrophenyl)propanamide.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)-N-(4-ethoxyphenyl)-3-(4-nitrophenyl)propanamide
PubChem CID2833986
Molecular FormulaC25H21N3O6
Molecular Weight459.46 g/mol
Exact Mass459.14
IUPAC Name2-(1,3-dioxoisoindol-2-yl)-N-(4-ethoxyphenyl)-3-(4-nitrophenyl)propanamide
SMILESCCOc1ccc(NC(=O)C(Cc2ccc([N+](=O)[O-])cc2)N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C25H21N3O6/c1-2-34-19-13-9-17(10-14-19)26-23(29)22(15-16-7-11-18(12-8-16)28(32)33)27-24(30)20-5-3-4-6-21(20)25(27)31/h3-14,22H,2,15H2,1H3,(H,26,29)
InChIKeyKLEINYWBWUODLN-UHFFFAOYSA-N
XLogP3.84
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.46
LogP ≤ 53.84
H-Bond Donors ≤ 51
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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Related Compounds

ethyl 4-[[2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanoyl]amino]benzoate
CID 2833970
2-(1,3-dioxoisoindol-2-yl)-N-(4-iodophenyl)-3-(4-nitrophenyl)propanamide
CID 23854828
2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-ethoxyphenyl)-3-phenylpropanamide
CID 4576679
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-(3-hydroxyphenyl)-3-(4-nitrophenyl)propanamide
CID 1069323
(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-(4-nitrophenyl)pentanamide
CID 7067637
2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-(4-nitrophenyl)-3-phenylpropanamide
CID 2902505
(2R)-N-[(2S)-butan-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanamide
CID 1069316
ethane;methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanoate
CID 143263161
(2R)-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 1016516
N-(2,4-dimethylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanamide
CID 3107764
(2S)-N-(2,5-dimethylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanamide
CID 1050341
2-(1,3-dioxoisoindol-2-yl)-N-(3-methoxypropyl)-3-(4-nitrophenyl)propanamide
CID 3112988

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-N-(4-ethoxyphenyl)-3-(4-nitrophenyl)propanamide?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-N-(4-ethoxyphenyl)-3-(4-nitrophenyl)propanamide (CID 2833986) is 2-(1,3-dioxoisoindol-2-yl)-N-(4-ethoxyphenyl)-3-(4-nitrophenyl)propanamide.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)-N-(4-ethoxyphenyl)-3-(4-nitrophenyl)propanamide?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)-N-(4-ethoxyphenyl)-3-(4-nitrophenyl)propanamide is CCOc1ccc(NC(=O)C(Cc2ccc([N+](=O)[O-])cc2)N2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)-N-(4-ethoxyphenyl)-3-(4-nitrophenyl)propanamide?
The InChIKey is KLEINYWBWUODLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O6/c1-2-34-19-13-9-17(10-14-19)26-23(29)22(15-16-7-11-18(12-8-16)28(32)33)27-24(30)20-5-3-4-6-21(20)25(27)31/h3-14,22H,2,15H2,1H3,(H,26,29).
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)-N-(4-ethoxyphenyl)-3-(4-nitrophenyl)propanamide?
2-(1,3-dioxoisoindol-2-yl)-N-(4-ethoxyphenyl)-3-(4-nitrophenyl)propanamide has a molecular weight of 459.46 g/mol, XLogP of 3.84, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)-N-(4-ethoxyphenyl)-3-(4-nitrophenyl)propanamide is sourced from PubChem (CID 2833986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).