ethyl 2,4-dioxo-4-(2-phenylindolizin-3-yl)butanoate

C20H17NO4 — CID 13156241

IUPACethyl 2,4-dioxo-4-(2-phenylindolizin-3-yl)butanoate
SMILESCCOC(=O)C(=O)CC(=O)c1c(-c2ccccc2)cc2ccccn12
InChIInChI=1S/C20H17NO4/c1-2-25-20(24)18(23)13-17(22)19-16(14-8-4-3-5-9-14)12-15-10-6-7-11-21(15)19/h3-12H,2,13H2,1H3
InChIKeyYYRGKNSWKVPQBS-UHFFFAOYSA-N
MW335.36 g/mol
LogP3.31
Rot. Bonds6

About ethyl 2,4-dioxo-4-(2-phenylindolizin-3-yl)butanoate

ethyl 2,4-dioxo-4-(2-phenylindolizin-3-yl)butanoate (PubChem CID 13156241) has the molecular formula C20H17NO4 and a molecular weight of 335.36 g/mol. Its IUPAC name is ethyl 2,4-dioxo-4-(2-phenylindolizin-3-yl)butanoate.

Molecular Properties

Compound Nameethyl 2,4-dioxo-4-(2-phenylindolizin-3-yl)butanoate
PubChem CID13156241
Molecular FormulaC20H17NO4
Molecular Weight335.36 g/mol
Exact Mass335.12
IUPAC Nameethyl 2,4-dioxo-4-(2-phenylindolizin-3-yl)butanoate
SMILESCCOC(=O)C(=O)CC(=O)c1c(-c2ccccc2)cc2ccccn12
InChIInChI=1S/C20H17NO4/c1-2-25-20(24)18(23)13-17(22)19-16(14-8-4-3-5-9-14)12-15-10-6-7-11-21(15)19/h3-12H,2,13H2,1H3
InChIKeyYYRGKNSWKVPQBS-UHFFFAOYSA-N
XLogP3.31
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dioxo-4-(2-phenylindolizin-3-yl)butanoate?
The IUPAC name of ethyl 2,4-dioxo-4-(2-phenylindolizin-3-yl)butanoate (CID 13156241) is ethyl 2,4-dioxo-4-(2-phenylindolizin-3-yl)butanoate.
What is the SMILES notation for ethyl 2,4-dioxo-4-(2-phenylindolizin-3-yl)butanoate?
The canonical SMILES for ethyl 2,4-dioxo-4-(2-phenylindolizin-3-yl)butanoate is CCOC(=O)C(=O)CC(=O)c1c(-c2ccccc2)cc2ccccn12.
What is the InChIKey of ethyl 2,4-dioxo-4-(2-phenylindolizin-3-yl)butanoate?
The InChIKey is YYRGKNSWKVPQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO4/c1-2-25-20(24)18(23)13-17(22)19-16(14-8-4-3-5-9-14)12-15-10-6-7-11-21(15)19/h3-12H,2,13H2,1H3.
What are the key properties of ethyl 2,4-dioxo-4-(2-phenylindolizin-3-yl)butanoate?
ethyl 2,4-dioxo-4-(2-phenylindolizin-3-yl)butanoate has a molecular weight of 335.36 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dioxo-4-(2-phenylindolizin-3-yl)butanoate is sourced from PubChem (CID 13156241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).