[3-(2-bromophenyl)-1,2-oxazol-5-yl]methyl 4-(2-cyclopentylethynyl)benzoate

C24H20BrNO3 — CID 166024578

IUPAC[3-(2-bromophenyl)-1,2-oxazol-5-yl]methyl 4-(2-cyclopentylethynyl)benzoate
SMILESO=C(OCc1cc(-c2ccccc2Br)no1)c1ccc(C#CC2CCCC2)cc1
InChIInChI=1S/C24H20BrNO3/c25-22-8-4-3-7-21(22)23-15-20(29-26-23)16-28-24(27)19-13-11-18(12-14-19)10-9-17-5-1-2-6-17/h3-4,7-8,11-15,17H,1-2,5-6,16H2
InChIKeyWZTJYSBNABOJKL-UHFFFAOYSA-N
MW450.33 g/mol
LogP6.00
Rot. Bonds4

About [3-(2-bromophenyl)-1,2-oxazol-5-yl]methyl 4-(2-cyclopentylethynyl)benzoate

[3-(2-bromophenyl)-1,2-oxazol-5-yl]methyl 4-(2-cyclopentylethynyl)benzoate (PubChem CID 166024578) has the molecular formula C24H20BrNO3 and a molecular weight of 450.33 g/mol. Its IUPAC name is [3-(2-bromophenyl)-1,2-oxazol-5-yl]methyl 4-(2-cyclopentylethynyl)benzoate.

Molecular Properties

Compound Name[3-(2-bromophenyl)-1,2-oxazol-5-yl]methyl 4-(2-cyclopentylethynyl)benzoate
PubChem CID166024578
Molecular FormulaC24H20BrNO3
Molecular Weight450.33 g/mol
Exact Mass449.06
IUPAC Name[3-(2-bromophenyl)-1,2-oxazol-5-yl]methyl 4-(2-cyclopentylethynyl)benzoate
SMILESO=C(OCc1cc(-c2ccccc2Br)no1)c1ccc(C#CC2CCCC2)cc1
InChIInChI=1S/C24H20BrNO3/c25-22-8-4-3-7-21(22)23-15-20(29-26-23)16-28-24(27)19-13-11-18(12-14-19)10-9-17-5-1-2-6-17/h3-4,7-8,11-15,17H,1-2,5-6,16H2
InChIKeyWZTJYSBNABOJKL-UHFFFAOYSA-N
XLogP6.00
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.33
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(2-bromophenyl)-1,2-oxazol-5-yl]methyl 4-(2-cyclopentylethynyl)benzoate?
The IUPAC name of [3-(2-bromophenyl)-1,2-oxazol-5-yl]methyl 4-(2-cyclopentylethynyl)benzoate (CID 166024578) is [3-(2-bromophenyl)-1,2-oxazol-5-yl]methyl 4-(2-cyclopentylethynyl)benzoate.
What is the SMILES notation for [3-(2-bromophenyl)-1,2-oxazol-5-yl]methyl 4-(2-cyclopentylethynyl)benzoate?
The canonical SMILES for [3-(2-bromophenyl)-1,2-oxazol-5-yl]methyl 4-(2-cyclopentylethynyl)benzoate is O=C(OCc1cc(-c2ccccc2Br)no1)c1ccc(C#CC2CCCC2)cc1.
What is the InChIKey of [3-(2-bromophenyl)-1,2-oxazol-5-yl]methyl 4-(2-cyclopentylethynyl)benzoate?
The InChIKey is WZTJYSBNABOJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrNO3/c25-22-8-4-3-7-21(22)23-15-20(29-26-23)16-28-24(27)19-13-11-18(12-14-19)10-9-17-5-1-2-6-17/h3-4,7-8,11-15,17H,1-2,5-6,16H2.
What are the key properties of [3-(2-bromophenyl)-1,2-oxazol-5-yl]methyl 4-(2-cyclopentylethynyl)benzoate?
[3-(2-bromophenyl)-1,2-oxazol-5-yl]methyl 4-(2-cyclopentylethynyl)benzoate has a molecular weight of 450.33 g/mol, XLogP of 6.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-bromophenyl)-1,2-oxazol-5-yl]methyl 4-(2-cyclopentylethynyl)benzoate is sourced from PubChem (CID 166024578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).