[2-(3-bromophenyl)-2-oxoethyl] 2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetate

C18H14BrNO5 — CID 3236031

IUPAC[2-(3-bromophenyl)-2-oxoethyl] 2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetate
SMILESO=C(CN1CC(=O)Oc2ccccc21)OCC(=O)c1cccc(Br)c1
InChIInChI=1S/C18H14BrNO5/c19-13-5-3-4-12(8-13)15(21)11-24-17(22)9-20-10-18(23)25-16-7-2-1-6-14(16)20/h1-8H,9-11H2
InChIKeyWGNDXCNMEZTRAZ-UHFFFAOYSA-N
MW404.22 g/mol
LogP2.60
Rot. Bonds5

About [2-(3-bromophenyl)-2-oxoethyl] 2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetate

[2-(3-bromophenyl)-2-oxoethyl] 2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetate (PubChem CID 3236031) has the molecular formula C18H14BrNO5 and a molecular weight of 404.22 g/mol. Its IUPAC name is [2-(3-bromophenyl)-2-oxoethyl] 2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetate.

Molecular Properties

Compound Name[2-(3-bromophenyl)-2-oxoethyl] 2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetate
PubChem CID3236031
Molecular FormulaC18H14BrNO5
Molecular Weight404.22 g/mol
Exact Mass403.01
IUPAC Name[2-(3-bromophenyl)-2-oxoethyl] 2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetate
SMILESO=C(CN1CC(=O)Oc2ccccc21)OCC(=O)c1cccc(Br)c1
InChIInChI=1S/C18H14BrNO5/c19-13-5-3-4-12(8-13)15(21)11-24-17(22)9-20-10-18(23)25-16-7-2-1-6-14(16)20/h1-8H,9-11H2
InChIKeyWGNDXCNMEZTRAZ-UHFFFAOYSA-N
XLogP2.60
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.22
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-fluorophenyl)-2-oxoethyl] 2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetate
CID 750758
N-(3-bromophenyl)-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39058739
(4-benzoylphenyl) 2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetate
CID 18837606
[2-(3-bromophenyl)-2-oxoethyl] propanoate
CID 174958294
[2-(3-bromophenyl)-2-oxoethyl] carbamate
CID 67555042
[2-(3-bromophenyl)-2-oxoethyl] 2-ethylbutanoate
CID 2404662
[2-(3-bromophenyl)-2-oxoethyl] 2-(4-bromophenoxy)acetate
CID 23856812
[2-(3-bromophenyl)-2-oxoethyl] cyclopentanecarboxylate
CID 23939872
[2-(3-bromophenyl)-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 23960074
[2-(3-bromophenyl)-2-oxoethyl] 3-cyclopentylpropanoate
CID 23733164
1-(3-bromophenyl)-2-(1,3-dihydroisoindol-2-yl)ethanone
CID 55049854
1-(3-bromophenyl)-2-(4-methyl-2,3-dihydroquinoxalin-1-yl)ethanone
CID 63777499

Frequently Asked Questions

What is the IUPAC name of [2-(3-bromophenyl)-2-oxoethyl] 2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetate?
The IUPAC name of [2-(3-bromophenyl)-2-oxoethyl] 2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetate (CID 3236031) is [2-(3-bromophenyl)-2-oxoethyl] 2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetate.
What is the SMILES notation for [2-(3-bromophenyl)-2-oxoethyl] 2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetate?
The canonical SMILES for [2-(3-bromophenyl)-2-oxoethyl] 2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetate is O=C(CN1CC(=O)Oc2ccccc21)OCC(=O)c1cccc(Br)c1.
What is the InChIKey of [2-(3-bromophenyl)-2-oxoethyl] 2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetate?
The InChIKey is WGNDXCNMEZTRAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrNO5/c19-13-5-3-4-12(8-13)15(21)11-24-17(22)9-20-10-18(23)25-16-7-2-1-6-14(16)20/h1-8H,9-11H2.
What are the key properties of [2-(3-bromophenyl)-2-oxoethyl] 2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetate?
[2-(3-bromophenyl)-2-oxoethyl] 2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetate has a molecular weight of 404.22 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-bromophenyl)-2-oxoethyl] 2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetate is sourced from PubChem (CID 3236031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).