2-[1-(2-methoxyethyl)-2,6-dioxopiperidin-3-yl]-4-nitro-5-phenylmethoxyisoindole-1,3-dione

C23H21N3O8 — CID 139529026

IUPAC2-[1-(2-methoxyethyl)-2,6-dioxopiperidin-3-yl]-4-nitro-5-phenylmethoxyisoindole-1,3-dione
SMILESCOCCN1C(=O)CCC(N2C(=O)c3ccc(OCc4ccccc4)c([N+](=O)[O-])c3C2=O)C1=O
InChIInChI=1S/C23H21N3O8/c1-33-12-11-24-18(27)10-8-16(22(24)29)25-21(28)15-7-9-17(20(26(31)32)19(15)23(25)30)34-13-14-5-3-2-4-6-14/h2-7,9,16H,8,10-13H2,1H3
InChIKeyXKGUBRYSPWNTQV-UHFFFAOYSA-N
MW467.43 g/mol
LogP1.93
Rot. Bonds8

About 2-[1-(2-methoxyethyl)-2,6-dioxopiperidin-3-yl]-4-nitro-5-phenylmethoxyisoindole-1,3-dione

2-[1-(2-methoxyethyl)-2,6-dioxopiperidin-3-yl]-4-nitro-5-phenylmethoxyisoindole-1,3-dione (PubChem CID 139529026) has the molecular formula C23H21N3O8 and a molecular weight of 467.43 g/mol. Its IUPAC name is 2-[1-(2-methoxyethyl)-2,6-dioxopiperidin-3-yl]-4-nitro-5-phenylmethoxyisoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-(2-methoxyethyl)-2,6-dioxopiperidin-3-yl]-4-nitro-5-phenylmethoxyisoindole-1,3-dione
PubChem CID139529026
Molecular FormulaC23H21N3O8
Molecular Weight467.43 g/mol
Exact Mass467.13
IUPAC Name2-[1-(2-methoxyethyl)-2,6-dioxopiperidin-3-yl]-4-nitro-5-phenylmethoxyisoindole-1,3-dione
SMILESCOCCN1C(=O)CCC(N2C(=O)c3ccc(OCc4ccccc4)c([N+](=O)[O-])c3C2=O)C1=O
InChIInChI=1S/C23H21N3O8/c1-33-12-11-24-18(27)10-8-16(22(24)29)25-21(28)15-7-9-17(20(26(31)32)19(15)23(25)30)34-13-14-5-3-2-4-6-14/h2-7,9,16H,8,10-13H2,1H3
InChIKeyXKGUBRYSPWNTQV-UHFFFAOYSA-N
XLogP1.93
TPSA136.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.43
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[1-(methoxymethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione
CID 11289629
2-[2,6-dioxo-1-(2-phenylethyl)piperidin-3-yl]isoindole-1,3-dione
CID 11417136
2-[1-(2-ethoxyethyl)-2,6-dioxopiperidin-3-yl]-4-fluoroisoindole-1,3-dione
CID 139529054
2-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl propanoate
CID 129190490
2-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl 2-aminoacetate
CID 69249409
2-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl (2S)-2-amino-3-methylbutanoate
CID 89295602
4,5,6,7-tetrafluoro-2-[1-(2-methoxyethyl)-2,6-dioxopiperidin-3-yl]-4-nitro-3aH-isoindole-1,3-dione
CID 87750699
2-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl 2-(dimethylamino)acetate
CID 69247962
2-[3-(4-fluoro-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl (2S)-2-(methylamino)propanoate
CID 71126340
1-methyl-2-nitro-3-phenylmethoxybenzene
CID 3344187
4,5-diethyl-2-[1-(hydroxymethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione
CID 69456037
2-[1-(2-hydroxyethyl)-2,6-dioxopiperidin-3-yl]-4-(methylamino)isoindole-1,3-dione;2-(methylamino)acetic acid
CID 69248780

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methoxyethyl)-2,6-dioxopiperidin-3-yl]-4-nitro-5-phenylmethoxyisoindole-1,3-dione?
The IUPAC name of 2-[1-(2-methoxyethyl)-2,6-dioxopiperidin-3-yl]-4-nitro-5-phenylmethoxyisoindole-1,3-dione (CID 139529026) is 2-[1-(2-methoxyethyl)-2,6-dioxopiperidin-3-yl]-4-nitro-5-phenylmethoxyisoindole-1,3-dione.
What is the SMILES notation for 2-[1-(2-methoxyethyl)-2,6-dioxopiperidin-3-yl]-4-nitro-5-phenylmethoxyisoindole-1,3-dione?
The canonical SMILES for 2-[1-(2-methoxyethyl)-2,6-dioxopiperidin-3-yl]-4-nitro-5-phenylmethoxyisoindole-1,3-dione is COCCN1C(=O)CCC(N2C(=O)c3ccc(OCc4ccccc4)c([N+](=O)[O-])c3C2=O)C1=O.
What is the InChIKey of 2-[1-(2-methoxyethyl)-2,6-dioxopiperidin-3-yl]-4-nitro-5-phenylmethoxyisoindole-1,3-dione?
The InChIKey is XKGUBRYSPWNTQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O8/c1-33-12-11-24-18(27)10-8-16(22(24)29)25-21(28)15-7-9-17(20(26(31)32)19(15)23(25)30)34-13-14-5-3-2-4-6-14/h2-7,9,16H,8,10-13H2,1H3.
What are the key properties of 2-[1-(2-methoxyethyl)-2,6-dioxopiperidin-3-yl]-4-nitro-5-phenylmethoxyisoindole-1,3-dione?
2-[1-(2-methoxyethyl)-2,6-dioxopiperidin-3-yl]-4-nitro-5-phenylmethoxyisoindole-1,3-dione has a molecular weight of 467.43 g/mol, XLogP of 1.93, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methoxyethyl)-2,6-dioxopiperidin-3-yl]-4-nitro-5-phenylmethoxyisoindole-1,3-dione is sourced from PubChem (CID 139529026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).