tert-butyl 2-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethynyl]phenyl]acetate

C27H24N2O6 — CID 167164156

IUPACtert-butyl 2-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethynyl]phenyl]acetate
SMILESCC(C)(C)OC(=O)Cc1ccc(C#Cc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1
InChIInChI=1S/C27H24N2O6/c1-27(2,3)35-22(31)15-17-9-7-16(8-10-17)11-12-18-5-4-6-19-23(18)26(34)29(25(19)33)20-13-14-21(30)28-24(20)32/h4-10,20H,13-15H2,1-3H3,(H,28,30,32)
InChIKeyAYFOYPAMBVLKRO-UHFFFAOYSA-N
MW472.50 g/mol
LogP2.37
Rot. Bonds3

About tert-butyl 2-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethynyl]phenyl]acetate

tert-butyl 2-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethynyl]phenyl]acetate (PubChem CID 167164156) has the molecular formula C27H24N2O6 and a molecular weight of 472.50 g/mol. Its IUPAC name is tert-butyl 2-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethynyl]phenyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethynyl]phenyl]acetate
PubChem CID167164156
Molecular FormulaC27H24N2O6
Molecular Weight472.50 g/mol
Exact Mass472.16
IUPAC Nametert-butyl 2-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethynyl]phenyl]acetate
SMILESCC(C)(C)OC(=O)Cc1ccc(C#Cc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1
InChIInChI=1S/C27H24N2O6/c1-27(2,3)35-22(31)15-17-9-7-16(8-10-17)11-12-18-5-4-6-19-23(18)26(34)29(25(19)33)20-13-14-21(30)28-24(20)32/h4-10,20H,13-15H2,1-3H3,(H,28,30,32)
InChIKeyAYFOYPAMBVLKRO-UHFFFAOYSA-N
XLogP2.37
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethynyl]phenyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]prop-2-ynyl]-N-methylcarbamate
CID 138694831
2-(2,6-dioxopiperidin-3-yl)-4-prop-1-ynylisoindole-1,3-dione
CID 146410790
4-but-1-ynyl-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 159184861
tert-butyl N-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]prop-2-ynoxy]ethyl]-N-methylcarbamate
CID 138694184
tert-butyl 4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]butanoate
CID 157246096
tert-butyl N-[5-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]prop-2-ynoxy]pentyl]-N-methylcarbamate
CID 138695713
tert-butyl 2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutoxy]acetate
CID 167164099
tert-butyl 5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentanoate
CID 146410711
tert-butyl N-[1-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]pent-4-ynoyl]piperidin-4-yl]carbamate
CID 167462744
tert-butyl 4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]piperidine-1-carboxylate
CID 162482506
5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]pent-4-ynyl carbamate
CID 175144492
tert-butyl 4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methylamino]-2,2,4-trimethylpentanoate
CID 171627637

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethynyl]phenyl]acetate?
The IUPAC name of tert-butyl 2-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethynyl]phenyl]acetate (CID 167164156) is tert-butyl 2-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethynyl]phenyl]acetate.
What is the SMILES notation for tert-butyl 2-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethynyl]phenyl]acetate?
The canonical SMILES for tert-butyl 2-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethynyl]phenyl]acetate is CC(C)(C)OC(=O)Cc1ccc(C#Cc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1.
What is the InChIKey of tert-butyl 2-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethynyl]phenyl]acetate?
The InChIKey is AYFOYPAMBVLKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O6/c1-27(2,3)35-22(31)15-17-9-7-16(8-10-17)11-12-18-5-4-6-19-23(18)26(34)29(25(19)33)20-13-14-21(30)28-24(20)32/h4-10,20H,13-15H2,1-3H3,(H,28,30,32).
What are the key properties of tert-butyl 2-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethynyl]phenyl]acetate?
tert-butyl 2-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethynyl]phenyl]acetate has a molecular weight of 472.50 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethynyl]phenyl]acetate is sourced from PubChem (CID 167164156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).