(2E)-N-(2,6-dioxopiperidin-3-yl)-2-(2-propan-2-yloxyprop-1-enyl)penta-2,4-dienamide;ethane;tungsten

C18H27N2O4W- — CID 171846900

IUPAC(2E)-N-(2,6-dioxopiperidin-3-yl)-2-(2-propan-2-yloxyprop-1-enyl)penta-2,4-dienamide;ethane;tungsten
SMILESC=C/C=C(\[C-]=C(/C)OC(C)C)C(=O)NC1CCC(=O)NC1=O.CC.[W]
InChIInChI=1S/C16H21N2O4.C2H6.W/c1-5-6-12(9-11(4)22-10(2)3)15(20)17-13-7-8-14(19)18-16(13)21;1-2;/h5-6,10,13H,1,7-8H2,2-4H3,(H,17,20)(H,18,19,21);1-2H3;/q-1;;/b12-6+;;
InChIKeyHWGDUARXCAQUCJ-HTFHIHPASA-N
MW519.26 g/mol
LogP2.18
Rot. Bonds6

About (2E)-N-(2,6-dioxopiperidin-3-yl)-2-(2-propan-2-yloxyprop-1-enyl)penta-2,4-dienamide;ethane;tungsten

(2E)-N-(2,6-dioxopiperidin-3-yl)-2-(2-propan-2-yloxyprop-1-enyl)penta-2,4-dienamide;ethane;tungsten (PubChem CID 171846900) has the molecular formula C18H27N2O4W- and a molecular weight of 519.26 g/mol. Its IUPAC name is (2E)-N-(2,6-dioxopiperidin-3-yl)-2-(2-propan-2-yloxyprop-1-enyl)penta-2,4-dienamide;ethane;tungsten.

Molecular Properties

Compound Name(2E)-N-(2,6-dioxopiperidin-3-yl)-2-(2-propan-2-yloxyprop-1-enyl)penta-2,4-dienamide;ethane;tungsten
PubChem CID171846900
Molecular FormulaC18H27N2O4W-
Molecular Weight519.26 g/mol
Exact Mass519.15
IUPAC Name(2E)-N-(2,6-dioxopiperidin-3-yl)-2-(2-propan-2-yloxyprop-1-enyl)penta-2,4-dienamide;ethane;tungsten
SMILESC=C/C=C(\[C-]=C(/C)OC(C)C)C(=O)NC1CCC(=O)NC1=O.CC.[W]
InChIInChI=1S/C16H21N2O4.C2H6.W/c1-5-6-12(9-11(4)22-10(2)3)15(20)17-13-7-8-14(19)18-16(13)21;1-2;/h5-6,10,13H,1,7-8H2,2-4H3,(H,17,20)(H,18,19,21);1-2H3;/q-1;;/b12-6+;;
InChIKeyHWGDUARXCAQUCJ-HTFHIHPASA-N
XLogP2.18
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.26
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-N-(2,6-dioxopiperidin-3-yl)-2-(2-propan-2-yloxyprop-1-enyl)penta-2,4-dienamide;ethane;tungsten?
The IUPAC name of (2E)-N-(2,6-dioxopiperidin-3-yl)-2-(2-propan-2-yloxyprop-1-enyl)penta-2,4-dienamide;ethane;tungsten (CID 171846900) is (2E)-N-(2,6-dioxopiperidin-3-yl)-2-(2-propan-2-yloxyprop-1-enyl)penta-2,4-dienamide;ethane;tungsten.
What is the SMILES notation for (2E)-N-(2,6-dioxopiperidin-3-yl)-2-(2-propan-2-yloxyprop-1-enyl)penta-2,4-dienamide;ethane;tungsten?
The canonical SMILES for (2E)-N-(2,6-dioxopiperidin-3-yl)-2-(2-propan-2-yloxyprop-1-enyl)penta-2,4-dienamide;ethane;tungsten is C=C/C=C(\[C-]=C(/C)OC(C)C)C(=O)NC1CCC(=O)NC1=O.CC.[W].
What is the InChIKey of (2E)-N-(2,6-dioxopiperidin-3-yl)-2-(2-propan-2-yloxyprop-1-enyl)penta-2,4-dienamide;ethane;tungsten?
The InChIKey is HWGDUARXCAQUCJ-HTFHIHPASA-N. The full InChI is InChI=1S/C16H21N2O4.C2H6.W/c1-5-6-12(9-11(4)22-10(2)3)15(20)17-13-7-8-14(19)18-16(13)21;1-2;/h5-6,10,13H,1,7-8H2,2-4H3,(H,17,20)(H,18,19,21);1-2H3;/q-1;;/b12-6+;;.
What are the key properties of (2E)-N-(2,6-dioxopiperidin-3-yl)-2-(2-propan-2-yloxyprop-1-enyl)penta-2,4-dienamide;ethane;tungsten?
(2E)-N-(2,6-dioxopiperidin-3-yl)-2-(2-propan-2-yloxyprop-1-enyl)penta-2,4-dienamide;ethane;tungsten has a molecular weight of 519.26 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-(2,6-dioxopiperidin-3-yl)-2-(2-propan-2-yloxyprop-1-enyl)penta-2,4-dienamide;ethane;tungsten is sourced from PubChem (CID 171846900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).