2-[3-(2-bromo-5-phenylmethoxyphenyl)-5-(2-iminoazaniumylideneacetyl)-4H-1,2-oxazol-5-yl]acetate

C20H16BrN3O5 — CID 118292834

IUPAC2-[3-(2-bromo-5-phenylmethoxyphenyl)-5-(2-iminoazaniumylideneacetyl)-4H-1,2-oxazol-5-yl]acetate
SMILESN=[N+]=CC(=O)C1(CC(=O)[O-])CC(c2cc(OCc3ccccc3)ccc2Br)=NO1
InChIInChI=1S/C20H16BrN3O5/c21-16-7-6-14(28-12-13-4-2-1-3-5-13)8-15(16)17-9-20(29-24-17,10-19(26)27)18(25)11-23-22/h1-8,11,22H,9-10,12H2
InChIKeyWPJHICKDBJUXRE-UHFFFAOYSA-N
MW458.27 g/mol
LogP1.91
Rot. Bonds8

About 2-[3-(2-bromo-5-phenylmethoxyphenyl)-5-(2-iminoazaniumylideneacetyl)-4H-1,2-oxazol-5-yl]acetate

2-[3-(2-bromo-5-phenylmethoxyphenyl)-5-(2-iminoazaniumylideneacetyl)-4H-1,2-oxazol-5-yl]acetate (PubChem CID 118292834) has the molecular formula C20H16BrN3O5 and a molecular weight of 458.27 g/mol. Its IUPAC name is 2-[3-(2-bromo-5-phenylmethoxyphenyl)-5-(2-iminoazaniumylideneacetyl)-4H-1,2-oxazol-5-yl]acetate.

Molecular Properties

Compound Name2-[3-(2-bromo-5-phenylmethoxyphenyl)-5-(2-iminoazaniumylideneacetyl)-4H-1,2-oxazol-5-yl]acetate
PubChem CID118292834
Molecular FormulaC20H16BrN3O5
Molecular Weight458.27 g/mol
Exact Mass457.03
IUPAC Name2-[3-(2-bromo-5-phenylmethoxyphenyl)-5-(2-iminoazaniumylideneacetyl)-4H-1,2-oxazol-5-yl]acetate
SMILESN=[N+]=CC(=O)C1(CC(=O)[O-])CC(c2cc(OCc3ccccc3)ccc2Br)=NO1
InChIInChI=1S/C20H16BrN3O5/c21-16-7-6-14(28-12-13-4-2-1-3-5-13)8-15(16)17-9-20(29-24-17,10-19(26)27)18(25)11-23-22/h1-8,11,22H,9-10,12H2
InChIKeyWPJHICKDBJUXRE-UHFFFAOYSA-N
XLogP1.91
TPSA125.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.27
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-bromo-5-phenylmethoxybenzoic acid
CID 15891190
(2E)-2-(4-phenylmethoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienylidene)acetic acid
CID 68770096
5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-(6-phenylmethoxy-2,3-dihydro-1-benzofuran-4-yl)-4H-1,2-oxazole-5-carboxylic acid
CID 134205057
N-(2-bromo-5-phenylmethoxyphenyl)cyclopentanecarboxamide
CID 58221370
2-bromo-4-phenylmethoxybenzaldehyde
CID 11173819
2,6-bis(phenylmethoxy)anthracene-9,10-dione
CID 147621413
1-(2-bromo-5-phenylmethoxyphenyl)propan-1-one
CID 83988722
2-bromo-N,N-diethyl-5-phenylmethoxybenzamide
CID 156880220
2-(2-hydroxy-5-phenylmethoxyphenyl)-4-phenylmethoxyphenol
CID 71613877
1-(2-bromo-4-phenylmethoxyphenyl)ethanone
CID 70433955
2-carboxy-5-phenylmethoxyphenolate
CID 86309199
2-oxo-3-(4-phenylmethoxy-2-pyridinyl)propanoic acid
CID 91387791

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-bromo-5-phenylmethoxyphenyl)-5-(2-iminoazaniumylideneacetyl)-4H-1,2-oxazol-5-yl]acetate?
The IUPAC name of 2-[3-(2-bromo-5-phenylmethoxyphenyl)-5-(2-iminoazaniumylideneacetyl)-4H-1,2-oxazol-5-yl]acetate (CID 118292834) is 2-[3-(2-bromo-5-phenylmethoxyphenyl)-5-(2-iminoazaniumylideneacetyl)-4H-1,2-oxazol-5-yl]acetate.
What is the SMILES notation for 2-[3-(2-bromo-5-phenylmethoxyphenyl)-5-(2-iminoazaniumylideneacetyl)-4H-1,2-oxazol-5-yl]acetate?
The canonical SMILES for 2-[3-(2-bromo-5-phenylmethoxyphenyl)-5-(2-iminoazaniumylideneacetyl)-4H-1,2-oxazol-5-yl]acetate is N=[N+]=CC(=O)C1(CC(=O)[O-])CC(c2cc(OCc3ccccc3)ccc2Br)=NO1.
What is the InChIKey of 2-[3-(2-bromo-5-phenylmethoxyphenyl)-5-(2-iminoazaniumylideneacetyl)-4H-1,2-oxazol-5-yl]acetate?
The InChIKey is WPJHICKDBJUXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN3O5/c21-16-7-6-14(28-12-13-4-2-1-3-5-13)8-15(16)17-9-20(29-24-17,10-19(26)27)18(25)11-23-22/h1-8,11,22H,9-10,12H2.
What are the key properties of 2-[3-(2-bromo-5-phenylmethoxyphenyl)-5-(2-iminoazaniumylideneacetyl)-4H-1,2-oxazol-5-yl]acetate?
2-[3-(2-bromo-5-phenylmethoxyphenyl)-5-(2-iminoazaniumylideneacetyl)-4H-1,2-oxazol-5-yl]acetate has a molecular weight of 458.27 g/mol, XLogP of 1.91, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-bromo-5-phenylmethoxyphenyl)-5-(2-iminoazaniumylideneacetyl)-4H-1,2-oxazol-5-yl]acetate is sourced from PubChem (CID 118292834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).