(3-phenyl-1,2-oxazol-5-yl)methyl 3-chloro-4-(2-cyclopentylethynyl)benzoate

C24H20ClNO3 — CID 166024547

IUPAC(3-phenyl-1,2-oxazol-5-yl)methyl 3-chloro-4-(2-cyclopentylethynyl)benzoate
SMILESO=C(OCc1cc(-c2ccccc2)no1)c1ccc(C#CC2CCCC2)c(Cl)c1
InChIInChI=1S/C24H20ClNO3/c25-22-14-20(13-12-18(22)11-10-17-6-4-5-7-17)24(27)28-16-21-15-23(26-29-21)19-8-2-1-3-9-19/h1-3,8-9,12-15,17H,4-7,16H2
InChIKeyIPLBSPIMVQMFER-UHFFFAOYSA-N
MW405.88 g/mol
LogP5.89
Rot. Bonds4

About (3-phenyl-1,2-oxazol-5-yl)methyl 3-chloro-4-(2-cyclopentylethynyl)benzoate

(3-phenyl-1,2-oxazol-5-yl)methyl 3-chloro-4-(2-cyclopentylethynyl)benzoate (PubChem CID 166024547) has the molecular formula C24H20ClNO3 and a molecular weight of 405.88 g/mol. Its IUPAC name is (3-phenyl-1,2-oxazol-5-yl)methyl 3-chloro-4-(2-cyclopentylethynyl)benzoate.

Molecular Properties

Compound Name(3-phenyl-1,2-oxazol-5-yl)methyl 3-chloro-4-(2-cyclopentylethynyl)benzoate
PubChem CID166024547
Molecular FormulaC24H20ClNO3
Molecular Weight405.88 g/mol
Exact Mass405.11
IUPAC Name(3-phenyl-1,2-oxazol-5-yl)methyl 3-chloro-4-(2-cyclopentylethynyl)benzoate
SMILESO=C(OCc1cc(-c2ccccc2)no1)c1ccc(C#CC2CCCC2)c(Cl)c1
InChIInChI=1S/C24H20ClNO3/c25-22-14-20(13-12-18(22)11-10-17-6-4-5-7-17)24(27)28-16-21-15-23(26-29-21)19-8-2-1-3-9-19/h1-3,8-9,12-15,17H,4-7,16H2
InChIKeyIPLBSPIMVQMFER-UHFFFAOYSA-N
XLogP5.89
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.88
LogP ≤ 55.89
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-(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-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl 4-(2-cyclopentylethynyl)-3-fluorobenzoate
CID 166024481
[3-(2-bromophenyl)-1,2-oxazol-5-yl]methyl 4-(2-cyclopentylethynyl)benzoate
CID 166024578
3-chloro-N-[[3-(2-chlorophenyl)-1,2-oxazol-5-yl]methyl]-4-(2-cyclopentylethynyl)benzamide
CID 166024560
(3-phenyl-1,2-oxazol-5-yl)methyl 4-[[(2S)-oxolan-2-yl]methoxy]benzoate
CID 37142164
[3-(2,4,6-trimethylphenyl)-1,2-oxazol-5-yl]methyl 4-(2-cyclopentylethynyl)benzoate
CID 166024548
(3-phenyl-1,2-oxazol-5-yl)methyl 3-piperidin-1-ylsulfonylbenzoate
CID 55476044
(3-phenyl-1,2-oxazol-5-yl)methyl 3,5-dimethoxy-4-methylbenzoate
CID 30036377
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 cyclopenta-1,3-diene-1-carboxylate
CID 130348153
N-[[3-(2-bromophenyl)-1,2-oxazol-5-yl]methyl]-4-(2-cyclopentylethynyl)-3-methylbenzamide
CID 166024551

Frequently Asked Questions

What is the IUPAC name of (3-phenyl-1,2-oxazol-5-yl)methyl 3-chloro-4-(2-cyclopentylethynyl)benzoate?
The IUPAC name of (3-phenyl-1,2-oxazol-5-yl)methyl 3-chloro-4-(2-cyclopentylethynyl)benzoate (CID 166024547) is (3-phenyl-1,2-oxazol-5-yl)methyl 3-chloro-4-(2-cyclopentylethynyl)benzoate.
What is the SMILES notation for (3-phenyl-1,2-oxazol-5-yl)methyl 3-chloro-4-(2-cyclopentylethynyl)benzoate?
The canonical SMILES for (3-phenyl-1,2-oxazol-5-yl)methyl 3-chloro-4-(2-cyclopentylethynyl)benzoate is O=C(OCc1cc(-c2ccccc2)no1)c1ccc(C#CC2CCCC2)c(Cl)c1.
What is the InChIKey of (3-phenyl-1,2-oxazol-5-yl)methyl 3-chloro-4-(2-cyclopentylethynyl)benzoate?
The InChIKey is IPLBSPIMVQMFER-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClNO3/c25-22-14-20(13-12-18(22)11-10-17-6-4-5-7-17)24(27)28-16-21-15-23(26-29-21)19-8-2-1-3-9-19/h1-3,8-9,12-15,17H,4-7,16H2.
What are the key properties of (3-phenyl-1,2-oxazol-5-yl)methyl 3-chloro-4-(2-cyclopentylethynyl)benzoate?
(3-phenyl-1,2-oxazol-5-yl)methyl 3-chloro-4-(2-cyclopentylethynyl)benzoate has a molecular weight of 405.88 g/mol, XLogP of 5.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenyl-1,2-oxazol-5-yl)methyl 3-chloro-4-(2-cyclopentylethynyl)benzoate is sourced from PubChem (CID 166024547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).