2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptanoic acid

C20H22N2O7 — CID 172633469

IUPAC2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptanoic acid
SMILESCCCCCC(Oc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)O
InChIInChI=1S/C20H22N2O7/c1-2-3-4-7-14(20(27)28)29-13-8-5-6-11-16(13)19(26)22(18(11)25)12-9-10-15(23)21-17(12)24/h5-6,8,12,14H,2-4,7,9-10H2,1H3,(H,27,28)(H,21,23,24)
InChIKeyXCZUMHUWUQKROV-UHFFFAOYSA-N
MW402.40 g/mol
LogP1.50
Rot. Bonds8

About 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptanoic acid

2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptanoic acid (PubChem CID 172633469) has the molecular formula C20H22N2O7 and a molecular weight of 402.40 g/mol. Its IUPAC name is 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptanoic acid.

Molecular Properties

Compound Name2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptanoic acid
PubChem CID172633469
Molecular FormulaC20H22N2O7
Molecular Weight402.40 g/mol
Exact Mass402.14
IUPAC Name2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptanoic acid
SMILESCCCCCC(Oc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)O
InChIInChI=1S/C20H22N2O7/c1-2-3-4-7-14(20(27)28)29-13-8-5-6-11-16(13)19(26)22(18(11)25)12-9-10-15(23)21-17(12)24/h5-6,8,12,14H,2-4,7,9-10H2,1H3,(H,27,28)(H,21,23,24)
InChIKeyXCZUMHUWUQKROV-UHFFFAOYSA-N
XLogP1.50
TPSA130.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropanoate
CID 175590133
2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]propanoic acid
CID 175284105
2-(2,6-dioxopiperidin-3-yl)-4-ethoxyisoindole-1,3-dione;ethane
CID 166167636
2-(2,6-dioxopiperidin-3-yl)-4-methoxyisoindole-1,3-dione
CID 158666282
2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl iodide
CID 164925007
2-(2,6-dioxopiperidin-3-yl)-4-undecylisoindole-1,3-dione
CID 158773174
5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoic acid;methane
CID 159948017
4-butyl-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 154670467
2-(2,6-dioxopiperidin-3-yl)-4-(11-oxododecoxy)isoindole-1,3-dione
CID 170374507
2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]acetic acid
CID 150803876
(2S)-8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-2-methyl-4,7-dioxooctanoic acid
CID 161345888
2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione
CID 169257409

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptanoic acid?
The IUPAC name of 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptanoic acid (CID 172633469) is 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptanoic acid.
What is the SMILES notation for 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptanoic acid?
The canonical SMILES for 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptanoic acid is CCCCCC(Oc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)O.
What is the InChIKey of 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptanoic acid?
The InChIKey is XCZUMHUWUQKROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O7/c1-2-3-4-7-14(20(27)28)29-13-8-5-6-11-16(13)19(26)22(18(11)25)12-9-10-15(23)21-17(12)24/h5-6,8,12,14H,2-4,7,9-10H2,1H3,(H,27,28)(H,21,23,24).
What are the key properties of 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptanoic acid?
2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptanoic acid has a molecular weight of 402.40 g/mol, XLogP of 1.50, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptanoic acid is sourced from PubChem (CID 172633469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).