ethyl 1-(2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carbonyl)piperidine-3-carboxylate

C22H21NO6 — CID 4102620

IUPACethyl 1-(2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carbonyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2c(C)oc3c2C(=O)c2ccccc2C3=O)C1
InChIInChI=1S/C22H21NO6/c1-3-28-22(27)13-7-6-10-23(11-13)21(26)16-12(2)29-20-17(16)18(24)14-8-4-5-9-15(14)19(20)25/h4-5,8-9,13H,3,6-7,10-11H2,1-2H3
InChIKeyIGBBTSBXAQEPCW-UHFFFAOYSA-N
MW395.41 g/mol
LogP2.78
Rot. Bonds3

About ethyl 1-(2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carbonyl)piperidine-3-carboxylate

ethyl 1-(2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carbonyl)piperidine-3-carboxylate (PubChem CID 4102620) has the molecular formula C22H21NO6 and a molecular weight of 395.41 g/mol. Its IUPAC name is ethyl 1-(2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carbonyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carbonyl)piperidine-3-carboxylate
PubChem CID4102620
Molecular FormulaC22H21NO6
Molecular Weight395.41 g/mol
Exact Mass395.14
IUPAC Nameethyl 1-(2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carbonyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2c(C)oc3c2C(=O)c2ccccc2C3=O)C1
InChIInChI=1S/C22H21NO6/c1-3-28-22(27)13-7-6-10-23(11-13)21(26)16-12(2)29-20-17(16)18(24)14-8-4-5-9-15(14)19(20)25/h4-5,8-9,13H,3,6-7,10-11H2,1-2H3
InChIKeyIGBBTSBXAQEPCW-UHFFFAOYSA-N
XLogP2.78
TPSA93.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carbonyl)piperidine-3-carboxylate?
The IUPAC name of ethyl 1-(2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carbonyl)piperidine-3-carboxylate (CID 4102620) is ethyl 1-(2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carbonyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carbonyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-(2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carbonyl)piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2c(C)oc3c2C(=O)c2ccccc2C3=O)C1.
What is the InChIKey of ethyl 1-(2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carbonyl)piperidine-3-carboxylate?
The InChIKey is IGBBTSBXAQEPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO6/c1-3-28-22(27)13-7-6-10-23(11-13)21(26)16-12(2)29-20-17(16)18(24)14-8-4-5-9-15(14)19(20)25/h4-5,8-9,13H,3,6-7,10-11H2,1-2H3.
What are the key properties of ethyl 1-(2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carbonyl)piperidine-3-carboxylate?
ethyl 1-(2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carbonyl)piperidine-3-carboxylate has a molecular weight of 395.41 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carbonyl)piperidine-3-carboxylate is sourced from PubChem (CID 4102620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).