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

C20H19NO6 — CID 3978434

IUPAC[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-phenoxybutanoate
SMILESO=C1COc2ccc(C(=O)COC(=O)CCCOc3ccccc3)cc2N1
InChIInChI=1S/C20H19NO6/c22-17(14-8-9-18-16(11-14)21-19(23)13-26-18)12-27-20(24)7-4-10-25-15-5-2-1-3-6-15/h1-3,5-6,8-9,11H,4,7,10,12-13H2,(H,21,23)
InChIKeySBPYYIUHTAETMA-UHFFFAOYSA-N
MW369.37 g/mol
LogP2.60
Rot. Bonds8

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

[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-phenoxybutanoate (PubChem CID 3978434) has the molecular formula C20H19NO6 and a molecular weight of 369.37 g/mol. Its IUPAC name is [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-phenoxybutanoate.

Molecular Properties

Compound Name[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-phenoxybutanoate
PubChem CID3978434
Molecular FormulaC20H19NO6
Molecular Weight369.37 g/mol
Exact Mass369.12
IUPAC Name[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-phenoxybutanoate
SMILESO=C1COc2ccc(C(=O)COC(=O)CCCOc3ccccc3)cc2N1
InChIInChI=1S/C20H19NO6/c22-17(14-8-9-18-16(11-14)21-19(23)13-26-18)12-27-20(24)7-4-10-25-15-5-2-1-3-6-15/h1-3,5-6,8-9,11H,4,7,10,12-13H2,(H,21,23)
InChIKeySBPYYIUHTAETMA-UHFFFAOYSA-N
XLogP2.60
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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] 4-phenoxybutanoate?
The IUPAC name of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-phenoxybutanoate (CID 3978434) is [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-phenoxybutanoate.
What is the SMILES notation for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-phenoxybutanoate?
The canonical SMILES for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-phenoxybutanoate is O=C1COc2ccc(C(=O)COC(=O)CCCOc3ccccc3)cc2N1.
What is the InChIKey of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-phenoxybutanoate?
The InChIKey is SBPYYIUHTAETMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO6/c22-17(14-8-9-18-16(11-14)21-19(23)13-26-18)12-27-20(24)7-4-10-25-15-5-2-1-3-6-15/h1-3,5-6,8-9,11H,4,7,10,12-13H2,(H,21,23).
What are the key properties of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-phenoxybutanoate?
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-phenoxybutanoate has a molecular weight of 369.37 g/mol, XLogP of 2.60, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-phenoxybutanoate is sourced from PubChem (CID 3978434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).