tert-butyl 2-[2-(1,3-dioxo-5-phenylpent-4-en-2-yl)-2-propanoylhydrazinyl]acetate

C20H26N2O5 — CID 54117727

IUPACtert-butyl 2-[2-(1,3-dioxo-5-phenylpent-4-en-2-yl)-2-propanoylhydrazinyl]acetate
SMILESCCC(=O)N(NCC(=O)OC(C)(C)C)C(C=O)C(=O)C=Cc1ccccc1
InChIInChI=1S/C20H26N2O5/c1-5-18(25)22(21-13-19(26)27-20(2,3)4)16(14-23)17(24)12-11-15-9-7-6-8-10-15/h6-12,14,16,21H,5,13H2,1-4H3
InChIKeyZVECTYIBYFUGDI-UHFFFAOYSA-N
MW374.44 g/mol
LogP1.92
Rot. Bonds9

About tert-butyl 2-[2-(1,3-dioxo-5-phenylpent-4-en-2-yl)-2-propanoylhydrazinyl]acetate

tert-butyl 2-[2-(1,3-dioxo-5-phenylpent-4-en-2-yl)-2-propanoylhydrazinyl]acetate (PubChem CID 54117727) has the molecular formula C20H26N2O5 and a molecular weight of 374.44 g/mol. Its IUPAC name is tert-butyl 2-[2-(1,3-dioxo-5-phenylpent-4-en-2-yl)-2-propanoylhydrazinyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-(1,3-dioxo-5-phenylpent-4-en-2-yl)-2-propanoylhydrazinyl]acetate
PubChem CID54117727
Molecular FormulaC20H26N2O5
Molecular Weight374.44 g/mol
Exact Mass374.18
IUPAC Nametert-butyl 2-[2-(1,3-dioxo-5-phenylpent-4-en-2-yl)-2-propanoylhydrazinyl]acetate
SMILESCCC(=O)N(NCC(=O)OC(C)(C)C)C(C=O)C(=O)C=Cc1ccccc1
InChIInChI=1S/C20H26N2O5/c1-5-18(25)22(21-13-19(26)27-20(2,3)4)16(14-23)17(24)12-11-15-9-7-6-8-10-15/h6-12,14,16,21H,5,13H2,1-4H3
InChIKeyZVECTYIBYFUGDI-UHFFFAOYSA-N
XLogP1.92
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 2-[2-(1,3-dioxo-5-phenylpent-4-en-2-yl)-2-propanoylhydrazinyl]acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(1,3-dioxo-5-phenylpent-4-en-2-yl)-2-propanoylhydrazinyl]acetate?
The IUPAC name of tert-butyl 2-[2-(1,3-dioxo-5-phenylpent-4-en-2-yl)-2-propanoylhydrazinyl]acetate (CID 54117727) is tert-butyl 2-[2-(1,3-dioxo-5-phenylpent-4-en-2-yl)-2-propanoylhydrazinyl]acetate.
What is the SMILES notation for tert-butyl 2-[2-(1,3-dioxo-5-phenylpent-4-en-2-yl)-2-propanoylhydrazinyl]acetate?
The canonical SMILES for tert-butyl 2-[2-(1,3-dioxo-5-phenylpent-4-en-2-yl)-2-propanoylhydrazinyl]acetate is CCC(=O)N(NCC(=O)OC(C)(C)C)C(C=O)C(=O)C=Cc1ccccc1.
What is the InChIKey of tert-butyl 2-[2-(1,3-dioxo-5-phenylpent-4-en-2-yl)-2-propanoylhydrazinyl]acetate?
The InChIKey is ZVECTYIBYFUGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O5/c1-5-18(25)22(21-13-19(26)27-20(2,3)4)16(14-23)17(24)12-11-15-9-7-6-8-10-15/h6-12,14,16,21H,5,13H2,1-4H3.
What are the key properties of tert-butyl 2-[2-(1,3-dioxo-5-phenylpent-4-en-2-yl)-2-propanoylhydrazinyl]acetate?
tert-butyl 2-[2-(1,3-dioxo-5-phenylpent-4-en-2-yl)-2-propanoylhydrazinyl]acetate has a molecular weight of 374.44 g/mol, XLogP of 1.92, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(1,3-dioxo-5-phenylpent-4-en-2-yl)-2-propanoylhydrazinyl]acetate is sourced from PubChem (CID 54117727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).