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

C21H21NO7 — CID 7147482

IUPAC[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-(4-methoxyphenoxy)butanoate
SMILESCOc1ccc(OCCCC(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)cc1
InChIInChI=1S/C21H21NO7/c1-26-15-5-7-16(8-6-15)27-10-2-3-21(25)29-12-18(23)14-4-9-19-17(11-14)22-20(24)13-28-19/h4-9,11H,2-3,10,12-13H2,1H3,(H,22,24)
InChIKeyHXZAZWDUZSZNNI-UHFFFAOYSA-N
MW399.40 g/mol
LogP2.61
Rot. Bonds9

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

[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-(4-methoxyphenoxy)butanoate (PubChem CID 7147482) has the molecular formula C21H21NO7 and a molecular weight of 399.40 g/mol. Its IUPAC name is [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-(4-methoxyphenoxy)butanoate.

Molecular Properties

Compound Name[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-(4-methoxyphenoxy)butanoate
PubChem CID7147482
Molecular FormulaC21H21NO7
Molecular Weight399.40 g/mol
Exact Mass399.13
IUPAC Name[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-(4-methoxyphenoxy)butanoate
SMILESCOc1ccc(OCCCC(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)cc1
InChIInChI=1S/C21H21NO7/c1-26-15-5-7-16(8-6-15)27-10-2-3-21(25)29-12-18(23)14-4-9-19-17(11-14)22-20(24)13-28-19/h4-9,11H,2-3,10,12-13H2,1H3,(H,22,24)
InChIKeyHXZAZWDUZSZNNI-UHFFFAOYSA-N
XLogP2.61
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(4-methoxyphenoxy)butanoate?
The IUPAC name of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-(4-methoxyphenoxy)butanoate (CID 7147482) is [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-(4-methoxyphenoxy)butanoate.
What is the SMILES notation for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-(4-methoxyphenoxy)butanoate?
The canonical SMILES for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-(4-methoxyphenoxy)butanoate is COc1ccc(OCCCC(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)cc1.
What is the InChIKey of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-(4-methoxyphenoxy)butanoate?
The InChIKey is HXZAZWDUZSZNNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO7/c1-26-15-5-7-16(8-6-15)27-10-2-3-21(25)29-12-18(23)14-4-9-19-17(11-14)22-20(24)13-28-19/h4-9,11H,2-3,10,12-13H2,1H3,(H,22,24).
What are the key properties of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-(4-methoxyphenoxy)butanoate?
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-(4-methoxyphenoxy)butanoate has a molecular weight of 399.40 g/mol, XLogP of 2.61, 9 rotatable bonds, 1 hydrogen bond donors, and 7 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-(4-methoxyphenoxy)butanoate is sourced from PubChem (CID 7147482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).