[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl 4-(2-cyclopentylethynyl)-3-fluorobenzoate

C24H19F2NO3 — CID 166024481

IUPAC[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl 4-(2-cyclopentylethynyl)-3-fluorobenzoate
SMILESO=C(OCc1cc(-c2ccc(F)cc2)no1)c1ccc(C#CC2CCCC2)c(F)c1
InChIInChI=1S/C24H19F2NO3/c25-20-11-9-18(10-12-20)23-14-21(30-27-23)15-29-24(28)19-8-7-17(22(26)13-19)6-5-16-3-1-2-4-16/h7-14,16H,1-4,15H2
InChIKeyVHZQZICFZFMCEA-UHFFFAOYSA-N
MW407.42 g/mol
LogP5.52
Rot. Bonds4

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

[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl 4-(2-cyclopentylethynyl)-3-fluorobenzoate (PubChem CID 166024481) has the molecular formula C24H19F2NO3 and a molecular weight of 407.42 g/mol. Its IUPAC name is [3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl 4-(2-cyclopentylethynyl)-3-fluorobenzoate.

Molecular Properties

Compound Name[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl 4-(2-cyclopentylethynyl)-3-fluorobenzoate
PubChem CID166024481
Molecular FormulaC24H19F2NO3
Molecular Weight407.42 g/mol
Exact Mass407.13
IUPAC Name[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl 4-(2-cyclopentylethynyl)-3-fluorobenzoate
SMILESO=C(OCc1cc(-c2ccc(F)cc2)no1)c1ccc(C#CC2CCCC2)c(F)c1
InChIInChI=1S/C24H19F2NO3/c25-20-11-9-18(10-12-20)23-14-21(30-27-23)15-29-24(28)19-8-7-17(22(26)13-19)6-5-16-3-1-2-4-16/h7-14,16H,1-4,15H2
InChIKeyVHZQZICFZFMCEA-UHFFFAOYSA-N
XLogP5.52
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.42
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-phenyl-1,2-oxazol-5-yl)methyl 3-chloro-4-(2-cyclopentylethynyl)benzoate
CID 166024547
[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl 3-chloro-4-(2-cyclopentylethynyl)benzoate
CID 166024503
[3-(2-chlorophenyl)-1,2-oxazol-5-yl]methyl 4-(2-cyclopentylethynyl)-3-methylbenzoate
CID 166024592
[3-(2-bromophenyl)-1,2-oxazol-5-yl]methyl 4-(2-cyclopentylethynyl)benzoate
CID 166024578
4-(2-cyclopentylethynyl)-3-fluoro-N-[[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl]benzamide
CID 166024596
[3-(2,4,6-trimethylphenyl)-1,2-oxazol-5-yl]methyl 4-(2-cyclopentylethynyl)benzoate
CID 166024548
N-[[3-(4-bromophenyl)-1,2-oxazol-5-yl]methyl]-4-(2-cyclopentylethynyl)-3-methylbenzamide
CID 166024524
(3-phenyl-1,2-oxazol-5-yl)methyl 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 25476456
(3-phenyl-1,2-oxazol-5-yl)methyl 4-[[(2S)-oxolan-2-yl]methoxy]benzoate
CID 37142164
[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl 4-chlorobenzoate
CID 16869687
1-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]piperidine-4-carboxylic acid
CID 119906674
[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl 6-(trifluoromethyl)pyridine-3-carboxylate
CID 138465127

Frequently Asked Questions

What is the IUPAC name of [3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl 4-(2-cyclopentylethynyl)-3-fluorobenzoate?
The IUPAC name of [3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl 4-(2-cyclopentylethynyl)-3-fluorobenzoate (CID 166024481) is [3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl 4-(2-cyclopentylethynyl)-3-fluorobenzoate.
What is the SMILES notation for [3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl 4-(2-cyclopentylethynyl)-3-fluorobenzoate?
The canonical SMILES for [3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl 4-(2-cyclopentylethynyl)-3-fluorobenzoate is O=C(OCc1cc(-c2ccc(F)cc2)no1)c1ccc(C#CC2CCCC2)c(F)c1.
What is the InChIKey of [3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl 4-(2-cyclopentylethynyl)-3-fluorobenzoate?
The InChIKey is VHZQZICFZFMCEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F2NO3/c25-20-11-9-18(10-12-20)23-14-21(30-27-23)15-29-24(28)19-8-7-17(22(26)13-19)6-5-16-3-1-2-4-16/h7-14,16H,1-4,15H2.
What are the key properties of [3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl 4-(2-cyclopentylethynyl)-3-fluorobenzoate?
[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl 4-(2-cyclopentylethynyl)-3-fluorobenzoate has a molecular weight of 407.42 g/mol, XLogP of 5.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl 4-(2-cyclopentylethynyl)-3-fluorobenzoate is sourced from PubChem (CID 166024481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).