2-(2,6-dimethylphenoxy)ethyl 2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetate

C20H21NO5 — CID 42918596

IUPAC2-(2,6-dimethylphenoxy)ethyl 2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetate
SMILESCc1cccc(C)c1OCCOC(=O)CC1Oc2ccccc2NC1=O
InChIInChI=1S/C20H21NO5/c1-13-6-5-7-14(2)19(13)25-11-10-24-18(22)12-17-20(23)21-15-8-3-4-9-16(15)26-17/h3-9,17H,10-12H2,1-2H3,(H,21,23)
InChIKeyLTOXWRDXCPKKJC-UHFFFAOYSA-N
MW355.39 g/mol
LogP3.02
Rot. Bonds6

About 2-(2,6-dimethylphenoxy)ethyl 2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetate

2-(2,6-dimethylphenoxy)ethyl 2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetate (PubChem CID 42918596) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is 2-(2,6-dimethylphenoxy)ethyl 2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetate.

Molecular Properties

Compound Name2-(2,6-dimethylphenoxy)ethyl 2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetate
PubChem CID42918596
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Name2-(2,6-dimethylphenoxy)ethyl 2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetate
SMILESCc1cccc(C)c1OCCOC(=O)CC1Oc2ccccc2NC1=O
InChIInChI=1S/C20H21NO5/c1-13-6-5-7-14(2)19(13)25-11-10-24-18(22)12-17-20(23)21-15-8-3-4-9-16(15)26-17/h3-9,17H,10-12H2,1-2H3,(H,21,23)
InChIKeyLTOXWRDXCPKKJC-UHFFFAOYSA-N
XLogP3.02
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 53.02
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-(2,6-dimethylphenoxy)ethyl 2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetate?
The IUPAC name of 2-(2,6-dimethylphenoxy)ethyl 2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetate (CID 42918596) is 2-(2,6-dimethylphenoxy)ethyl 2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetate.
What is the SMILES notation for 2-(2,6-dimethylphenoxy)ethyl 2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetate?
The canonical SMILES for 2-(2,6-dimethylphenoxy)ethyl 2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetate is Cc1cccc(C)c1OCCOC(=O)CC1Oc2ccccc2NC1=O.
What is the InChIKey of 2-(2,6-dimethylphenoxy)ethyl 2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetate?
The InChIKey is LTOXWRDXCPKKJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5/c1-13-6-5-7-14(2)19(13)25-11-10-24-18(22)12-17-20(23)21-15-8-3-4-9-16(15)26-17/h3-9,17H,10-12H2,1-2H3,(H,21,23).
What are the key properties of 2-(2,6-dimethylphenoxy)ethyl 2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetate?
2-(2,6-dimethylphenoxy)ethyl 2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetate has a molecular weight of 355.39 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethylphenoxy)ethyl 2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetate is sourced from PubChem (CID 42918596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).