ethyl 4-(3-morpholin-4-yl-2,5-dioxopyrrol-1-yl)benzoate

C17H18N2O5 — CID 714003

IUPACethyl 4-(3-morpholin-4-yl-2,5-dioxopyrrol-1-yl)benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)C=C(N3CCOCC3)C2=O)cc1
InChIInChI=1S/C17H18N2O5/c1-2-24-17(22)12-3-5-13(6-4-12)19-15(20)11-14(16(19)21)18-7-9-23-10-8-18/h3-6,11H,2,7-10H2,1H3
InChIKeyXNEKZRCVQKJTDR-UHFFFAOYSA-N
MW330.34 g/mol
LogP0.95
Rot. Bonds4

About ethyl 4-(3-morpholin-4-yl-2,5-dioxopyrrol-1-yl)benzoate

ethyl 4-(3-morpholin-4-yl-2,5-dioxopyrrol-1-yl)benzoate (PubChem CID 714003) has the molecular formula C17H18N2O5 and a molecular weight of 330.34 g/mol. Its IUPAC name is ethyl 4-(3-morpholin-4-yl-2,5-dioxopyrrol-1-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-(3-morpholin-4-yl-2,5-dioxopyrrol-1-yl)benzoate
PubChem CID714003
Molecular FormulaC17H18N2O5
Molecular Weight330.34 g/mol
Exact Mass330.12
IUPAC Nameethyl 4-(3-morpholin-4-yl-2,5-dioxopyrrol-1-yl)benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)C=C(N3CCOCC3)C2=O)cc1
InChIInChI=1S/C17H18N2O5/c1-2-24-17(22)12-3-5-13(6-4-12)19-15(20)11-14(16(19)21)18-7-9-23-10-8-18/h3-6,11H,2,7-10H2,1H3
InChIKeyXNEKZRCVQKJTDR-UHFFFAOYSA-N
XLogP0.95
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-morpholin-4-yl-2,5-dioxopyrrol-1-yl)benzoate?
The IUPAC name of ethyl 4-(3-morpholin-4-yl-2,5-dioxopyrrol-1-yl)benzoate (CID 714003) is ethyl 4-(3-morpholin-4-yl-2,5-dioxopyrrol-1-yl)benzoate.
What is the SMILES notation for ethyl 4-(3-morpholin-4-yl-2,5-dioxopyrrol-1-yl)benzoate?
The canonical SMILES for ethyl 4-(3-morpholin-4-yl-2,5-dioxopyrrol-1-yl)benzoate is CCOC(=O)c1ccc(N2C(=O)C=C(N3CCOCC3)C2=O)cc1.
What is the InChIKey of ethyl 4-(3-morpholin-4-yl-2,5-dioxopyrrol-1-yl)benzoate?
The InChIKey is XNEKZRCVQKJTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5/c1-2-24-17(22)12-3-5-13(6-4-12)19-15(20)11-14(16(19)21)18-7-9-23-10-8-18/h3-6,11H,2,7-10H2,1H3.
What are the key properties of ethyl 4-(3-morpholin-4-yl-2,5-dioxopyrrol-1-yl)benzoate?
ethyl 4-(3-morpholin-4-yl-2,5-dioxopyrrol-1-yl)benzoate has a molecular weight of 330.34 g/mol, XLogP of 0.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-morpholin-4-yl-2,5-dioxopyrrol-1-yl)benzoate is sourced from PubChem (CID 714003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).