4-bromo-2-(4-ethyl-1,3-oxazol-2-yl)phenol;2-[4-bromo-2-(4-ethyl-1,3-oxazol-2-yl)phenoxy]-2-phenylacetic acid;methane;methyl 2-bromo-2-phenylacetate

C41H43Br3N2O8 — CID 162092870

IUPAC4-bromo-2-(4-ethyl-1,3-oxazol-2-yl)phenol;2-[4-bromo-2-(4-ethyl-1,3-oxazol-2-yl)phenoxy]-2-phenylacetic acid;methane;methyl 2-bromo-2-phenylacetate
SMILESC.C.CCc1coc(-c2cc(Br)ccc2O)n1.CCc1coc(-c2cc(Br)ccc2OC(C(=O)O)c2ccccc2)n1.COC(=O)C(Br)c1ccccc1
InChIInChI=1S/C19H16BrNO4.C11H10BrNO2.C9H9BrO2.2CH4/c1-2-14-11-24-18(21-14)15-10-13(20)8-9-16(15)25-17(19(22)23)12-6-4-3-5-7-12;1-2-8-6-15-11(13-8)9-5-7(12)3-4-10(9)14;1-12-9(11)8(10)7-5-3-2-4-6-7;;/h3-11,17H,2H2,1H3,(H,22,23);3-6,14H,2H2,1H3;2-6,8H,1H3;2*1H4
InChIKeyZDVUWHFCGDRRDS-UHFFFAOYSA-N
MW931.51 g/mol
LogP11.81
Rot. Bonds10

About 4-bromo-2-(4-ethyl-1,3-oxazol-2-yl)phenol;2-[4-bromo-2-(4-ethyl-1,3-oxazol-2-yl)phenoxy]-2-phenylacetic acid;methane;methyl 2-bromo-2-phenylacetate

4-bromo-2-(4-ethyl-1,3-oxazol-2-yl)phenol;2-[4-bromo-2-(4-ethyl-1,3-oxazol-2-yl)phenoxy]-2-phenylacetic acid;methane;methyl 2-bromo-2-phenylacetate (PubChem CID 162092870) has the molecular formula C41H43Br3N2O8 and a molecular weight of 931.51 g/mol. Its IUPAC name is 4-bromo-2-(4-ethyl-1,3-oxazol-2-yl)phenol;2-[4-bromo-2-(4-ethyl-1,3-oxazol-2-yl)phenoxy]-2-phenylacetic acid;methane;methyl 2-bromo-2-phenylacetate.

Molecular Properties

Compound Name4-bromo-2-(4-ethyl-1,3-oxazol-2-yl)phenol;2-[4-bromo-2-(4-ethyl-1,3-oxazol-2-yl)phenoxy]-2-phenylacetic acid;methane;methyl 2-bromo-2-phenylacetate
PubChem CID162092870
Molecular FormulaC41H43Br3N2O8
Molecular Weight931.51 g/mol
Exact Mass928.06
IUPAC Name4-bromo-2-(4-ethyl-1,3-oxazol-2-yl)phenol;2-[4-bromo-2-(4-ethyl-1,3-oxazol-2-yl)phenoxy]-2-phenylacetic acid;methane;methyl 2-bromo-2-phenylacetate
SMILESC.C.CCc1coc(-c2cc(Br)ccc2O)n1.CCc1coc(-c2cc(Br)ccc2OC(C(=O)O)c2ccccc2)n1.COC(=O)C(Br)c1ccccc1
InChIInChI=1S/C19H16BrNO4.C11H10BrNO2.C9H9BrO2.2CH4/c1-2-14-11-24-18(21-14)15-10-13(20)8-9-16(15)25-17(19(22)23)12-6-4-3-5-7-12;1-2-8-6-15-11(13-8)9-5-7(12)3-4-10(9)14;1-12-9(11)8(10)7-5-3-2-4-6-7;;/h3-11,17H,2H2,1H3,(H,22,23);3-6,14H,2H2,1H3;2-6,8H,1H3;2*1H4
InChIKeyZDVUWHFCGDRRDS-UHFFFAOYSA-N
XLogP11.81
TPSA145.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500931.51
LogP ≤ 511.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(4-ethyl-1,3-oxazol-2-yl)phenol;2-[4-bromo-2-(4-ethyl-1,3-oxazol-2-yl)phenoxy]-2-phenylacetic acid;methane;methyl 2-bromo-2-phenylacetate?
The IUPAC name of 4-bromo-2-(4-ethyl-1,3-oxazol-2-yl)phenol;2-[4-bromo-2-(4-ethyl-1,3-oxazol-2-yl)phenoxy]-2-phenylacetic acid;methane;methyl 2-bromo-2-phenylacetate (CID 162092870) is 4-bromo-2-(4-ethyl-1,3-oxazol-2-yl)phenol;2-[4-bromo-2-(4-ethyl-1,3-oxazol-2-yl)phenoxy]-2-phenylacetic acid;methane;methyl 2-bromo-2-phenylacetate.
What is the SMILES notation for 4-bromo-2-(4-ethyl-1,3-oxazol-2-yl)phenol;2-[4-bromo-2-(4-ethyl-1,3-oxazol-2-yl)phenoxy]-2-phenylacetic acid;methane;methyl 2-bromo-2-phenylacetate?
The canonical SMILES for 4-bromo-2-(4-ethyl-1,3-oxazol-2-yl)phenol;2-[4-bromo-2-(4-ethyl-1,3-oxazol-2-yl)phenoxy]-2-phenylacetic acid;methane;methyl 2-bromo-2-phenylacetate is C.C.CCc1coc(-c2cc(Br)ccc2O)n1.CCc1coc(-c2cc(Br)ccc2OC(C(=O)O)c2ccccc2)n1.COC(=O)C(Br)c1ccccc1.
What is the InChIKey of 4-bromo-2-(4-ethyl-1,3-oxazol-2-yl)phenol;2-[4-bromo-2-(4-ethyl-1,3-oxazol-2-yl)phenoxy]-2-phenylacetic acid;methane;methyl 2-bromo-2-phenylacetate?
The InChIKey is ZDVUWHFCGDRRDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrNO4.C11H10BrNO2.C9H9BrO2.2CH4/c1-2-14-11-24-18(21-14)15-10-13(20)8-9-16(15)25-17(19(22)23)12-6-4-3-5-7-12;1-2-8-6-15-11(13-8)9-5-7(12)3-4-10(9)14;1-12-9(11)8(10)7-5-3-2-4-6-7;;/h3-11,17H,2H2,1H3,(H,22,23);3-6,14H,2H2,1H3;2-6,8H,1H3;2*1H4.
What are the key properties of 4-bromo-2-(4-ethyl-1,3-oxazol-2-yl)phenol;2-[4-bromo-2-(4-ethyl-1,3-oxazol-2-yl)phenoxy]-2-phenylacetic acid;methane;methyl 2-bromo-2-phenylacetate?
4-bromo-2-(4-ethyl-1,3-oxazol-2-yl)phenol;2-[4-bromo-2-(4-ethyl-1,3-oxazol-2-yl)phenoxy]-2-phenylacetic acid;methane;methyl 2-bromo-2-phenylacetate has a molecular weight of 931.51 g/mol, XLogP of 11.81, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(4-ethyl-1,3-oxazol-2-yl)phenol;2-[4-bromo-2-(4-ethyl-1,3-oxazol-2-yl)phenoxy]-2-phenylacetic acid;methane;methyl 2-bromo-2-phenylacetate is sourced from PubChem (CID 162092870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).