[3-(2-chlorophenyl)-1,2-oxazol-5-yl]methyl 4-(2-cyclopentylethynyl)-3-methylbenzoate

C25H22ClNO3 — CID 166024592

IUPAC[3-(2-chlorophenyl)-1,2-oxazol-5-yl]methyl 4-(2-cyclopentylethynyl)-3-methylbenzoate
SMILESCc1cc(C(=O)OCc2cc(-c3ccccc3Cl)no2)ccc1C#CC1CCCC1
InChIInChI=1S/C25H22ClNO3/c1-17-14-20(13-12-19(17)11-10-18-6-2-3-7-18)25(28)29-16-21-15-24(27-30-21)22-8-4-5-9-23(22)26/h4-5,8-9,12-15,18H,2-3,6-7,16H2,1H3
InChIKeyJNKUOGBAIHPLJR-UHFFFAOYSA-N
MW419.91 g/mol
LogP6.20
Rot. Bonds4

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

[3-(2-chlorophenyl)-1,2-oxazol-5-yl]methyl 4-(2-cyclopentylethynyl)-3-methylbenzoate (PubChem CID 166024592) has the molecular formula C25H22ClNO3 and a molecular weight of 419.91 g/mol. Its IUPAC name is [3-(2-chlorophenyl)-1,2-oxazol-5-yl]methyl 4-(2-cyclopentylethynyl)-3-methylbenzoate.

Molecular Properties

Compound Name[3-(2-chlorophenyl)-1,2-oxazol-5-yl]methyl 4-(2-cyclopentylethynyl)-3-methylbenzoate
PubChem CID166024592
Molecular FormulaC25H22ClNO3
Molecular Weight419.91 g/mol
Exact Mass419.13
IUPAC Name[3-(2-chlorophenyl)-1,2-oxazol-5-yl]methyl 4-(2-cyclopentylethynyl)-3-methylbenzoate
SMILESCc1cc(C(=O)OCc2cc(-c3ccccc3Cl)no2)ccc1C#CC1CCCC1
InChIInChI=1S/C25H22ClNO3/c1-17-14-20(13-12-19(17)11-10-18-6-2-3-7-18)25(28)29-16-21-15-24(27-30-21)22-8-4-5-9-23(22)26/h4-5,8-9,12-15,18H,2-3,6-7,16H2,1H3
InChIKeyJNKUOGBAIHPLJR-UHFFFAOYSA-N
XLogP6.20
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.91
LogP ≤ 56.20
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-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
N-[[3-(2-bromophenyl)-1,2-oxazol-5-yl]methyl]-4-(2-cyclopentylethynyl)-3-methylbenzamide
CID 166024551
[3-(2,4,6-trimethylphenyl)-1,2-oxazol-5-yl]methyl 4-(2-cyclopentylethynyl)benzoate
CID 166024548
[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl 4-(2-cyclopentylethynyl)-3-fluorobenzoate
CID 166024481
4-(2-cyclopentylethynyl)-3-fluoro-N-[[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl]benzamide
CID 166024596
(3-phenyl-1,2-oxazol-5-yl)methyl 4-[[(2S)-oxolan-2-yl]methoxy]benzoate
CID 37142164
3-[3-(2-chlorophenyl)-1,2-oxazol-5-yl]-1-(6-methyl-3-pyridinyl)propan-1-one
CID 159551719
(3-methyl-1,2-oxazol-5-yl)methyl 3-hydroxy-4-methylbenzoate
CID 18123565
(3-phenyl-1,2-oxazol-5-yl)methyl 3-piperidin-1-ylsulfonylbenzoate
CID 55476044

Frequently Asked Questions

What is the IUPAC name of [3-(2-chlorophenyl)-1,2-oxazol-5-yl]methyl 4-(2-cyclopentylethynyl)-3-methylbenzoate?
The IUPAC name of [3-(2-chlorophenyl)-1,2-oxazol-5-yl]methyl 4-(2-cyclopentylethynyl)-3-methylbenzoate (CID 166024592) is [3-(2-chlorophenyl)-1,2-oxazol-5-yl]methyl 4-(2-cyclopentylethynyl)-3-methylbenzoate.
What is the SMILES notation for [3-(2-chlorophenyl)-1,2-oxazol-5-yl]methyl 4-(2-cyclopentylethynyl)-3-methylbenzoate?
The canonical SMILES for [3-(2-chlorophenyl)-1,2-oxazol-5-yl]methyl 4-(2-cyclopentylethynyl)-3-methylbenzoate is Cc1cc(C(=O)OCc2cc(-c3ccccc3Cl)no2)ccc1C#CC1CCCC1.
What is the InChIKey of [3-(2-chlorophenyl)-1,2-oxazol-5-yl]methyl 4-(2-cyclopentylethynyl)-3-methylbenzoate?
The InChIKey is JNKUOGBAIHPLJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClNO3/c1-17-14-20(13-12-19(17)11-10-18-6-2-3-7-18)25(28)29-16-21-15-24(27-30-21)22-8-4-5-9-23(22)26/h4-5,8-9,12-15,18H,2-3,6-7,16H2,1H3.
What are the key properties of [3-(2-chlorophenyl)-1,2-oxazol-5-yl]methyl 4-(2-cyclopentylethynyl)-3-methylbenzoate?
[3-(2-chlorophenyl)-1,2-oxazol-5-yl]methyl 4-(2-cyclopentylethynyl)-3-methylbenzoate has a molecular weight of 419.91 g/mol, XLogP of 6.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-chlorophenyl)-1,2-oxazol-5-yl]methyl 4-(2-cyclopentylethynyl)-3-methylbenzoate is sourced from PubChem (CID 166024592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).