4-chloro-N-[2-(2,6-dioxopiperidin-3-yl)-6-ethenyl-1-oxo-3H-isoindol-5-yl]benzamide

C22H18ClN3O4 — CID 170628946

IUPAC4-chloro-N-[2-(2,6-dioxopiperidin-3-yl)-6-ethenyl-1-oxo-3H-isoindol-5-yl]benzamide
SMILESC=Cc1cc2c(cc1NC(=O)c1ccc(Cl)cc1)CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C22H18ClN3O4/c1-2-12-9-16-14(10-17(12)24-20(28)13-3-5-15(23)6-4-13)11-26(22(16)30)18-7-8-19(27)25-21(18)29/h2-6,9-10,18H,1,7-8,11H2,(H,24,28)(H,25,27,29)
InChIKeyUJTNEGDQXARUPE-UHFFFAOYSA-N
MW423.86 g/mol
LogP3.00
Rot. Bonds4

About 4-chloro-N-[2-(2,6-dioxopiperidin-3-yl)-6-ethenyl-1-oxo-3H-isoindol-5-yl]benzamide

4-chloro-N-[2-(2,6-dioxopiperidin-3-yl)-6-ethenyl-1-oxo-3H-isoindol-5-yl]benzamide (PubChem CID 170628946) has the molecular formula C22H18ClN3O4 and a molecular weight of 423.86 g/mol. Its IUPAC name is 4-chloro-N-[2-(2,6-dioxopiperidin-3-yl)-6-ethenyl-1-oxo-3H-isoindol-5-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[2-(2,6-dioxopiperidin-3-yl)-6-ethenyl-1-oxo-3H-isoindol-5-yl]benzamide
PubChem CID170628946
Molecular FormulaC22H18ClN3O4
Molecular Weight423.86 g/mol
Exact Mass423.10
IUPAC Name4-chloro-N-[2-(2,6-dioxopiperidin-3-yl)-6-ethenyl-1-oxo-3H-isoindol-5-yl]benzamide
SMILESC=Cc1cc2c(cc1NC(=O)c1ccc(Cl)cc1)CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C22H18ClN3O4/c1-2-12-9-16-14(10-17(12)24-20(28)13-3-5-15(23)6-4-13)11-26(22(16)30)18-7-8-19(27)25-21(18)29/h2-6,9-10,18H,1,7-8,11H2,(H,24,28)(H,25,27,29)
InChIKeyUJTNEGDQXARUPE-UHFFFAOYSA-N
XLogP3.00
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.86
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[2-(2,6-dioxopiperidin-3-yl)-6-iodo-1-oxo-3H-isoindol-5-yl]benzamide
CID 170628981
3-[6-(4-chlorobenzoyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177251278
N-[(1S)-1-(4-chlorophenyl)ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide
CID 155339091
N-[(1R)-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindole-5-carboxamide
CID 155338880
3-(6-hydroxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 71517902
N-[4,6-di(cyclobutyloxy)pyrimidin-2-yl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide
CID 176972033
4-chloro-N-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]benzamide
CID 177262387
N-[1-(5-chloro-2-pyridinyl)-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide
CID 155338810
2-(2,6-dioxopiperidin-3-yl)-N-[2-(1H-imidazol-2-yl)phenyl]-3-oxo-1H-isoindole-5-carboxamide
CID 167821897
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-(piperazin-1-ylmethyl)benzamide;hydrochloride
CID 171329186
2-(2,6-dioxopiperidin-3-yl)-N-(3-methylbutan-2-yl)-1-oxo-3H-isoindole-5-carboxamide
CID 155338775
1-[2-(4-chlorophenyl)-1-hydroxypropan-2-yl]-3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]urea
CID 176565071

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(2,6-dioxopiperidin-3-yl)-6-ethenyl-1-oxo-3H-isoindol-5-yl]benzamide?
The IUPAC name of 4-chloro-N-[2-(2,6-dioxopiperidin-3-yl)-6-ethenyl-1-oxo-3H-isoindol-5-yl]benzamide (CID 170628946) is 4-chloro-N-[2-(2,6-dioxopiperidin-3-yl)-6-ethenyl-1-oxo-3H-isoindol-5-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[2-(2,6-dioxopiperidin-3-yl)-6-ethenyl-1-oxo-3H-isoindol-5-yl]benzamide?
The canonical SMILES for 4-chloro-N-[2-(2,6-dioxopiperidin-3-yl)-6-ethenyl-1-oxo-3H-isoindol-5-yl]benzamide is C=Cc1cc2c(cc1NC(=O)c1ccc(Cl)cc1)CN(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 4-chloro-N-[2-(2,6-dioxopiperidin-3-yl)-6-ethenyl-1-oxo-3H-isoindol-5-yl]benzamide?
The InChIKey is UJTNEGDQXARUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O4/c1-2-12-9-16-14(10-17(12)24-20(28)13-3-5-15(23)6-4-13)11-26(22(16)30)18-7-8-19(27)25-21(18)29/h2-6,9-10,18H,1,7-8,11H2,(H,24,28)(H,25,27,29).
What are the key properties of 4-chloro-N-[2-(2,6-dioxopiperidin-3-yl)-6-ethenyl-1-oxo-3H-isoindol-5-yl]benzamide?
4-chloro-N-[2-(2,6-dioxopiperidin-3-yl)-6-ethenyl-1-oxo-3H-isoindol-5-yl]benzamide has a molecular weight of 423.86 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(2,6-dioxopiperidin-3-yl)-6-ethenyl-1-oxo-3H-isoindol-5-yl]benzamide is sourced from PubChem (CID 170628946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).