2-(4-nitrophenoxy)ethyl 2-(3-oxo-1,4-benzoxazin-4-yl)acetate

C18H16N2O7 — CID 18886672

IUPAC2-(4-nitrophenoxy)ethyl 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
SMILESO=C(CN1C(=O)COc2ccccc21)OCCOc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H16N2O7/c21-17-12-27-16-4-2-1-3-15(16)19(17)11-18(22)26-10-9-25-14-7-5-13(6-8-14)20(23)24/h1-8H,9-12H2
InChIKeyMOAWTJPYSKAKCV-UHFFFAOYSA-N
MW372.33 g/mol
LogP1.94
Rot. Bonds7

About 2-(4-nitrophenoxy)ethyl 2-(3-oxo-1,4-benzoxazin-4-yl)acetate

2-(4-nitrophenoxy)ethyl 2-(3-oxo-1,4-benzoxazin-4-yl)acetate (PubChem CID 18886672) has the molecular formula C18H16N2O7 and a molecular weight of 372.33 g/mol. Its IUPAC name is 2-(4-nitrophenoxy)ethyl 2-(3-oxo-1,4-benzoxazin-4-yl)acetate.

Molecular Properties

Compound Name2-(4-nitrophenoxy)ethyl 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
PubChem CID18886672
Molecular FormulaC18H16N2O7
Molecular Weight372.33 g/mol
Exact Mass372.10
IUPAC Name2-(4-nitrophenoxy)ethyl 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
SMILESO=C(CN1C(=O)COc2ccccc21)OCCOc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H16N2O7/c21-17-12-27-16-4-2-1-3-15(16)19(17)11-18(22)26-10-9-25-14-7-5-13(6-8-14)20(23)24/h1-8H,9-12H2
InChIKeyMOAWTJPYSKAKCV-UHFFFAOYSA-N
XLogP1.94
TPSA108.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.33
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-nitrophenyl)-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 18886636
naphthalen-2-yl 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
CID 18886677
[4-(trifluoromethoxy)phenyl]methyl 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
CID 55543753
2-phenoxyethyl 2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetate
CID 39086299
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
CID 55321644
2-(4-methoxyphenyl)ethyl 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8630562
naphthalen-1-yl 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
CID 18886676
(4-benzamidophenyl) 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
CID 26698654
2-[4-[2-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]ethyl]phenoxy]acetic acid
CID 119255406
N'-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]-5-(phenoxymethyl)furan-2-carbohydrazide
CID 31837670
6-nitro-4-(2-oxobutyl)-1,4-benzoxazin-3-one
CID 62040824
2-(4-methylphenoxy)ethyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 7796898

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenoxy)ethyl 2-(3-oxo-1,4-benzoxazin-4-yl)acetate?
The IUPAC name of 2-(4-nitrophenoxy)ethyl 2-(3-oxo-1,4-benzoxazin-4-yl)acetate (CID 18886672) is 2-(4-nitrophenoxy)ethyl 2-(3-oxo-1,4-benzoxazin-4-yl)acetate.
What is the SMILES notation for 2-(4-nitrophenoxy)ethyl 2-(3-oxo-1,4-benzoxazin-4-yl)acetate?
The canonical SMILES for 2-(4-nitrophenoxy)ethyl 2-(3-oxo-1,4-benzoxazin-4-yl)acetate is O=C(CN1C(=O)COc2ccccc21)OCCOc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(4-nitrophenoxy)ethyl 2-(3-oxo-1,4-benzoxazin-4-yl)acetate?
The InChIKey is MOAWTJPYSKAKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O7/c21-17-12-27-16-4-2-1-3-15(16)19(17)11-18(22)26-10-9-25-14-7-5-13(6-8-14)20(23)24/h1-8H,9-12H2.
What are the key properties of 2-(4-nitrophenoxy)ethyl 2-(3-oxo-1,4-benzoxazin-4-yl)acetate?
2-(4-nitrophenoxy)ethyl 2-(3-oxo-1,4-benzoxazin-4-yl)acetate has a molecular weight of 372.33 g/mol, XLogP of 1.94, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenoxy)ethyl 2-(3-oxo-1,4-benzoxazin-4-yl)acetate is sourced from PubChem (CID 18886672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).