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

C20H15NO4 — CID 18886677

IUPACnaphthalen-2-yl 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
SMILESO=C(CN1C(=O)COc2ccccc21)Oc1ccc2ccccc2c1
InChIInChI=1S/C20H15NO4/c22-19-13-24-18-8-4-3-7-17(18)21(19)12-20(23)25-16-10-9-14-5-1-2-6-15(14)11-16/h1-11H,12-13H2
InChIKeyWJTNJCWXJBEMJI-UHFFFAOYSA-N
MW333.34 g/mol
LogP3.17
Rot. Bonds3

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

naphthalen-2-yl 2-(3-oxo-1,4-benzoxazin-4-yl)acetate (PubChem CID 18886677) has the molecular formula C20H15NO4 and a molecular weight of 333.34 g/mol. Its IUPAC name is naphthalen-2-yl 2-(3-oxo-1,4-benzoxazin-4-yl)acetate.

Molecular Properties

Compound Namenaphthalen-2-yl 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
PubChem CID18886677
Molecular FormulaC20H15NO4
Molecular Weight333.34 g/mol
Exact Mass333.10
IUPAC Namenaphthalen-2-yl 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
SMILESO=C(CN1C(=O)COc2ccccc21)Oc1ccc2ccccc2c1
InChIInChI=1S/C20H15NO4/c22-19-13-24-18-8-4-3-7-17(18)21(19)12-20(23)25-16-10-9-14-5-1-2-6-15(14)11-16/h1-11H,12-13H2
InChIKeyWJTNJCWXJBEMJI-UHFFFAOYSA-N
XLogP3.17
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-benzoylphenyl) 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
CID 9095434
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
phenyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 9192012
N-(4-methoxyphenyl)-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 1455414
[4-(trifluoromethoxy)phenyl]methyl 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
CID 55543753
2-(4-nitrophenoxy)ethyl 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
CID 18886672
N'-[2-(4-ethoxyphenyl)sulfanylacetyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetohydrazide
CID 9429427
4-[(4-methoxyphenyl)methyl]-1,4-benzoxazin-3-one
CID 1431724
N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 18198390
N-(2-iodo-5-methoxyphenyl)-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 47088024
4-[2-(2-methylphenyl)-2-oxoethyl]-1,4-benzoxazin-3-one
CID 62024634

Frequently Asked Questions

What is the IUPAC name of naphthalen-2-yl 2-(3-oxo-1,4-benzoxazin-4-yl)acetate?
The IUPAC name of naphthalen-2-yl 2-(3-oxo-1,4-benzoxazin-4-yl)acetate (CID 18886677) is naphthalen-2-yl 2-(3-oxo-1,4-benzoxazin-4-yl)acetate.
What is the SMILES notation for naphthalen-2-yl 2-(3-oxo-1,4-benzoxazin-4-yl)acetate?
The canonical SMILES for naphthalen-2-yl 2-(3-oxo-1,4-benzoxazin-4-yl)acetate is O=C(CN1C(=O)COc2ccccc21)Oc1ccc2ccccc2c1.
What is the InChIKey of naphthalen-2-yl 2-(3-oxo-1,4-benzoxazin-4-yl)acetate?
The InChIKey is WJTNJCWXJBEMJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO4/c22-19-13-24-18-8-4-3-7-17(18)21(19)12-20(23)25-16-10-9-14-5-1-2-6-15(14)11-16/h1-11H,12-13H2.
What are the key properties of naphthalen-2-yl 2-(3-oxo-1,4-benzoxazin-4-yl)acetate?
naphthalen-2-yl 2-(3-oxo-1,4-benzoxazin-4-yl)acetate has a molecular weight of 333.34 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-2-yl 2-(3-oxo-1,4-benzoxazin-4-yl)acetate is sourced from PubChem (CID 18886677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).