[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] heptanoate

C17H21NO5 — CID 4081703

IUPAC[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] heptanoate
SMILESCCCCCCC(=O)OCC(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C17H21NO5/c1-2-3-4-5-6-17(21)23-10-14(19)12-7-8-15-13(9-12)18-16(20)11-22-15/h7-9H,2-6,10-11H2,1H3,(H,18,20)
InChIKeyKORRCSGEMQGCHD-UHFFFAOYSA-N
MW319.36 g/mol
LogP2.71
Rot. Bonds8

About [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] heptanoate

[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] heptanoate (PubChem CID 4081703) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] heptanoate.

Molecular Properties

Compound Name[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] heptanoate
PubChem CID4081703
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Name[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] heptanoate
SMILESCCCCCCC(=O)OCC(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C17H21NO5/c1-2-3-4-5-6-17(21)23-10-14(19)12-7-8-15-13(9-12)18-16(20)11-22-15/h7-9H,2-6,10-11H2,1H3,(H,18,20)
InChIKeyKORRCSGEMQGCHD-UHFFFAOYSA-N
XLogP2.71
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] heptanoate?
The IUPAC name of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] heptanoate (CID 4081703) is [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] heptanoate.
What is the SMILES notation for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] heptanoate?
The canonical SMILES for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] heptanoate is CCCCCCC(=O)OCC(=O)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] heptanoate?
The InChIKey is KORRCSGEMQGCHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO5/c1-2-3-4-5-6-17(21)23-10-14(19)12-7-8-15-13(9-12)18-16(20)11-22-15/h7-9H,2-6,10-11H2,1H3,(H,18,20).
What are the key properties of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] heptanoate?
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] heptanoate has a molecular weight of 319.36 g/mol, XLogP of 2.71, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] heptanoate is sourced from PubChem (CID 4081703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).