ethyl 4-[(5-methoxy-3,5-dioxopentanoyl)amino]benzoate

C15H17NO6 — CID 71768400

IUPACethyl 4-[(5-methoxy-3,5-dioxopentanoyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CC(=O)CC(=O)OC)cc1
InChIInChI=1S/C15H17NO6/c1-3-22-15(20)10-4-6-11(7-5-10)16-13(18)8-12(17)9-14(19)21-2/h4-7H,3,8-9H2,1-2H3,(H,16,18)
InChIKeyDOODWQXTGVAUEJ-UHFFFAOYSA-N
MW307.30 g/mol
LogP1.32
Rot. Bonds7

About ethyl 4-[(5-methoxy-3,5-dioxopentanoyl)amino]benzoate

ethyl 4-[(5-methoxy-3,5-dioxopentanoyl)amino]benzoate (PubChem CID 71768400) has the molecular formula C15H17NO6 and a molecular weight of 307.30 g/mol. Its IUPAC name is ethyl 4-[(5-methoxy-3,5-dioxopentanoyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(5-methoxy-3,5-dioxopentanoyl)amino]benzoate
PubChem CID71768400
Molecular FormulaC15H17NO6
Molecular Weight307.30 g/mol
Exact Mass307.11
IUPAC Nameethyl 4-[(5-methoxy-3,5-dioxopentanoyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CC(=O)CC(=O)OC)cc1
InChIInChI=1S/C15H17NO6/c1-3-22-15(20)10-4-6-11(7-5-10)16-13(18)8-12(17)9-14(19)21-2/h4-7H,3,8-9H2,1-2H3,(H,16,18)
InChIKeyDOODWQXTGVAUEJ-UHFFFAOYSA-N
XLogP1.32
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.30
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(5-methoxy-3,5-dioxopentanoyl)amino]benzoate?
The IUPAC name of ethyl 4-[(5-methoxy-3,5-dioxopentanoyl)amino]benzoate (CID 71768400) is ethyl 4-[(5-methoxy-3,5-dioxopentanoyl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(5-methoxy-3,5-dioxopentanoyl)amino]benzoate?
The canonical SMILES for ethyl 4-[(5-methoxy-3,5-dioxopentanoyl)amino]benzoate is CCOC(=O)c1ccc(NC(=O)CC(=O)CC(=O)OC)cc1.
What is the InChIKey of ethyl 4-[(5-methoxy-3,5-dioxopentanoyl)amino]benzoate?
The InChIKey is DOODWQXTGVAUEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO6/c1-3-22-15(20)10-4-6-11(7-5-10)16-13(18)8-12(17)9-14(19)21-2/h4-7H,3,8-9H2,1-2H3,(H,16,18).
What are the key properties of ethyl 4-[(5-methoxy-3,5-dioxopentanoyl)amino]benzoate?
ethyl 4-[(5-methoxy-3,5-dioxopentanoyl)amino]benzoate has a molecular weight of 307.30 g/mol, XLogP of 1.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(5-methoxy-3,5-dioxopentanoyl)amino]benzoate is sourced from PubChem (CID 71768400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).