2-[4-[4-(methoxymethoxymethyl)-2-pyridinyl]-2-oxobutyl]isoindole-1,3-dione

C20H20N2O5 — CID 54037639

IUPAC2-[4-[4-(methoxymethoxymethyl)-2-pyridinyl]-2-oxobutyl]isoindole-1,3-dione
SMILESCOCOCc1ccnc(CCC(=O)CN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C20H20N2O5/c1-26-13-27-12-14-8-9-21-15(10-14)6-7-16(23)11-22-19(24)17-4-2-3-5-18(17)20(22)25/h2-5,8-10H,6-7,11-13H2,1H3
InChIKeyLKCJWBKPPSCTBG-UHFFFAOYSA-N
MW368.39 g/mol
LogP2.00
Rot. Bonds9

About 2-[4-[4-(methoxymethoxymethyl)-2-pyridinyl]-2-oxobutyl]isoindole-1,3-dione

2-[4-[4-(methoxymethoxymethyl)-2-pyridinyl]-2-oxobutyl]isoindole-1,3-dione (PubChem CID 54037639) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is 2-[4-[4-(methoxymethoxymethyl)-2-pyridinyl]-2-oxobutyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[4-(methoxymethoxymethyl)-2-pyridinyl]-2-oxobutyl]isoindole-1,3-dione
PubChem CID54037639
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Name2-[4-[4-(methoxymethoxymethyl)-2-pyridinyl]-2-oxobutyl]isoindole-1,3-dione
SMILESCOCOCc1ccnc(CCC(=O)CN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C20H20N2O5/c1-26-13-27-12-14-8-9-21-15(10-14)6-7-16(23)11-22-19(24)17-4-2-3-5-18(17)20(22)25/h2-5,8-10H,6-7,11-13H2,1H3
InChIKeyLKCJWBKPPSCTBG-UHFFFAOYSA-N
XLogP2.00
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

5-(1,3-dioxoisoindol-2-yl)-4-oxopentanoic acid
CID 15049038
ethyl 5-(1,3-dioxoisoindol-2-yl)-4-oxo(513C)pentanoate
CID 10924265
2-(1,3-dioxoisoindol-2-yl)-N-methyl-N-(pyridin-2-ylmethyl)acetamide
CID 87041147
2-(3-iodo-2-oxopropyl)isoindole-1,3-dione
CID 71756469
[acetyloxy-[4-[7-(1,3-dioxoisoindol-2-yl)heptyl]-2-pyridinyl]methyl] acetate
CID 67841467
2-[(1,3-dioxoisoindol-2-yl)methyl]pyridine-4-carboxylic acid
CID 114324415
N-[2-[4-(1,3-dioxoisoindol-2-yl)-3-oxobutyl]-5,6-dimethoxy-3-phenylindol-1-yl]-4-methylbenzenesulfonamide
CID 122223809
2-[[2-(aminomethyl)-4-pyridinyl]methyl]-4H-isoquinoline-1,3-dione
CID 63888868
1-(3-methoxy-2-oxopropyl)indole-2,3-dione
CID 107507634
carbanide;2-(2-oxopropyl)isoindole-1,3-dione;tungsten
CID 158979735
2-(1,3-dioxoisoindol-2-yl)-N-(1-methylbenzimidazol-5-yl)acetamide
CID 110728536
(3-cyanophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)acetate
CID 7763475

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(methoxymethoxymethyl)-2-pyridinyl]-2-oxobutyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[4-(methoxymethoxymethyl)-2-pyridinyl]-2-oxobutyl]isoindole-1,3-dione (CID 54037639) is 2-[4-[4-(methoxymethoxymethyl)-2-pyridinyl]-2-oxobutyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[4-(methoxymethoxymethyl)-2-pyridinyl]-2-oxobutyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[4-(methoxymethoxymethyl)-2-pyridinyl]-2-oxobutyl]isoindole-1,3-dione is COCOCc1ccnc(CCC(=O)CN2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of 2-[4-[4-(methoxymethoxymethyl)-2-pyridinyl]-2-oxobutyl]isoindole-1,3-dione?
The InChIKey is LKCJWBKPPSCTBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5/c1-26-13-27-12-14-8-9-21-15(10-14)6-7-16(23)11-22-19(24)17-4-2-3-5-18(17)20(22)25/h2-5,8-10H,6-7,11-13H2,1H3.
What are the key properties of 2-[4-[4-(methoxymethoxymethyl)-2-pyridinyl]-2-oxobutyl]isoindole-1,3-dione?
2-[4-[4-(methoxymethoxymethyl)-2-pyridinyl]-2-oxobutyl]isoindole-1,3-dione has a molecular weight of 368.39 g/mol, XLogP of 2.00, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(methoxymethoxymethyl)-2-pyridinyl]-2-oxobutyl]isoindole-1,3-dione is sourced from PubChem (CID 54037639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).