2-[1-(2,5-diethoxyphenyl)-1-oxopropan-2-yl]isoindole-1,3-dione

C21H21NO5 — CID 14369903

IUPAC2-[1-(2,5-diethoxyphenyl)-1-oxopropan-2-yl]isoindole-1,3-dione
SMILESCCOc1ccc(OCC)c(C(=O)C(C)N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C21H21NO5/c1-4-26-14-10-11-18(27-5-2)17(12-14)19(23)13(3)22-20(24)15-8-6-7-9-16(15)21(22)25/h6-13H,4-5H2,1-3H3
InChIKeyCOCXMJVBJXXGRL-UHFFFAOYSA-N
MW367.40 g/mol
LogP3.35
Rot. Bonds7

About 2-[1-(2,5-diethoxyphenyl)-1-oxopropan-2-yl]isoindole-1,3-dione

2-[1-(2,5-diethoxyphenyl)-1-oxopropan-2-yl]isoindole-1,3-dione (PubChem CID 14369903) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is 2-[1-(2,5-diethoxyphenyl)-1-oxopropan-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-(2,5-diethoxyphenyl)-1-oxopropan-2-yl]isoindole-1,3-dione
PubChem CID14369903
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Name2-[1-(2,5-diethoxyphenyl)-1-oxopropan-2-yl]isoindole-1,3-dione
SMILESCCOc1ccc(OCC)c(C(=O)C(C)N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C21H21NO5/c1-4-26-14-10-11-18(27-5-2)17(12-14)19(23)13(3)22-20(24)15-8-6-7-9-16(15)21(22)25/h6-13H,4-5H2,1-3H3
InChIKeyCOCXMJVBJXXGRL-UHFFFAOYSA-N
XLogP3.35
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-(2,5-diethoxyphenyl)ethanone
CID 4075332
2-[1-[3-(2,4-diethoxyphenyl)-2-pyridinyl]ethyl]isoindole-1,3-dione
CID 142665166
2-(3-oxobutan-2-yl)isoindole-1,3-dione
CID 12910747
(1-methoxy-1-oxopropan-2-yl) 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate
CID 16569725
2-[1-(3-ethoxy-4-methoxyphenyl)-3-hydroxybutyl]isoindole-1,3-dione
CID 141117216
2,2-dibromo-1-(2,4-diethoxyphenyl)ethanone
CID 166607863
[(2R)-1-amino-1-oxopropan-2-yl] 2-ethoxybenzoate
CID 8606844
N-(2,5-diethoxyphenyl)-2-ethoxybenzamide
CID 43000684
propan-2-yl 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 75674147
[(2R)-1-amino-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926563
2-ethoxy-5-propan-2-yloxybenzoic acid
CID 152600647
5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxy-N-(3-methylbutyl)benzamide
CID 26253288

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,5-diethoxyphenyl)-1-oxopropan-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-[1-(2,5-diethoxyphenyl)-1-oxopropan-2-yl]isoindole-1,3-dione (CID 14369903) is 2-[1-(2,5-diethoxyphenyl)-1-oxopropan-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[1-(2,5-diethoxyphenyl)-1-oxopropan-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[1-(2,5-diethoxyphenyl)-1-oxopropan-2-yl]isoindole-1,3-dione is CCOc1ccc(OCC)c(C(=O)C(C)N2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of 2-[1-(2,5-diethoxyphenyl)-1-oxopropan-2-yl]isoindole-1,3-dione?
The InChIKey is COCXMJVBJXXGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5/c1-4-26-14-10-11-18(27-5-2)17(12-14)19(23)13(3)22-20(24)15-8-6-7-9-16(15)21(22)25/h6-13H,4-5H2,1-3H3.
What are the key properties of 2-[1-(2,5-diethoxyphenyl)-1-oxopropan-2-yl]isoindole-1,3-dione?
2-[1-(2,5-diethoxyphenyl)-1-oxopropan-2-yl]isoindole-1,3-dione has a molecular weight of 367.40 g/mol, XLogP of 3.35, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,5-diethoxyphenyl)-1-oxopropan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 14369903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).