ethyl 3-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzoate

C19H19NO4 — CID 4664641

IUPACethyl 3-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzoate
SMILESCCOC(=O)c1cccc(N2C(=O)C3C4C=CC(CC4)C3C2=O)c1
InChIInChI=1S/C19H19NO4/c1-2-24-19(23)13-4-3-5-14(10-13)20-17(21)15-11-6-7-12(9-8-11)16(15)18(20)22/h3-7,10-12,15-16H,2,8-9H2,1H3
InChIKeyXXNDICSODLVYGE-UHFFFAOYSA-N
MW325.36 g/mol
LogP2.56
Rot. Bonds3

About ethyl 3-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzoate

ethyl 3-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzoate (PubChem CID 4664641) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is ethyl 3-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzoate.

Molecular Properties

Compound Nameethyl 3-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzoate
PubChem CID4664641
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Nameethyl 3-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzoate
SMILESCCOC(=O)c1cccc(N2C(=O)C3C4C=CC(CC4)C3C2=O)c1
InChIInChI=1S/C19H19NO4/c1-2-24-19(23)13-4-3-5-14(10-13)20-17(21)15-11-6-7-12(9-8-11)16(15)18(20)22/h3-7,10-12,15-16H,2,8-9H2,1H3
InChIKeyXXNDICSODLVYGE-UHFFFAOYSA-N
XLogP2.56
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzoate?
The IUPAC name of ethyl 3-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzoate (CID 4664641) is ethyl 3-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzoate.
What is the SMILES notation for ethyl 3-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzoate?
The canonical SMILES for ethyl 3-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzoate is CCOC(=O)c1cccc(N2C(=O)C3C4C=CC(CC4)C3C2=O)c1.
What is the InChIKey of ethyl 3-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzoate?
The InChIKey is XXNDICSODLVYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4/c1-2-24-19(23)13-4-3-5-14(10-13)20-17(21)15-11-6-7-12(9-8-11)16(15)18(20)22/h3-7,10-12,15-16H,2,8-9H2,1H3.
What are the key properties of ethyl 3-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzoate?
ethyl 3-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzoate has a molecular weight of 325.36 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzoate is sourced from PubChem (CID 4664641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).