[3-(2,4,6-trimethylphenyl)-1,2-oxazol-5-yl]methyl 4-(2-cyclopentylethynyl)benzoate

C27H27NO3 — CID 166024548

IUPAC[3-(2,4,6-trimethylphenyl)-1,2-oxazol-5-yl]methyl 4-(2-cyclopentylethynyl)benzoate
SMILESCc1cc(C)c(-c2cc(COC(=O)c3ccc(C#CC4CCCC4)cc3)on2)c(C)c1
InChIInChI=1S/C27H27NO3/c1-18-14-19(2)26(20(3)15-18)25-16-24(31-28-25)17-30-27(29)23-12-10-22(11-13-23)9-8-21-6-4-5-7-21/h10-16,21H,4-7,17H2,1-3H3
InChIKeyJUHNYYDCUAGFDS-UHFFFAOYSA-N
MW413.52 g/mol
LogP6.17
Rot. Bonds4

About [3-(2,4,6-trimethylphenyl)-1,2-oxazol-5-yl]methyl 4-(2-cyclopentylethynyl)benzoate

[3-(2,4,6-trimethylphenyl)-1,2-oxazol-5-yl]methyl 4-(2-cyclopentylethynyl)benzoate (PubChem CID 166024548) has the molecular formula C27H27NO3 and a molecular weight of 413.52 g/mol. Its IUPAC name is [3-(2,4,6-trimethylphenyl)-1,2-oxazol-5-yl]methyl 4-(2-cyclopentylethynyl)benzoate.

Molecular Properties

Compound Name[3-(2,4,6-trimethylphenyl)-1,2-oxazol-5-yl]methyl 4-(2-cyclopentylethynyl)benzoate
PubChem CID166024548
Molecular FormulaC27H27NO3
Molecular Weight413.52 g/mol
Exact Mass413.20
IUPAC Name[3-(2,4,6-trimethylphenyl)-1,2-oxazol-5-yl]methyl 4-(2-cyclopentylethynyl)benzoate
SMILESCc1cc(C)c(-c2cc(COC(=O)c3ccc(C#CC4CCCC4)cc3)on2)c(C)c1
InChIInChI=1S/C27H27NO3/c1-18-14-19(2)26(20(3)15-18)25-16-24(31-28-25)17-30-27(29)23-12-10-22(11-13-23)9-8-21-6-4-5-7-21/h10-16,21H,4-7,17H2,1-3H3
InChIKeyJUHNYYDCUAGFDS-UHFFFAOYSA-N
XLogP6.17
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.52
LogP ≤ 56.17
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-(2-bromophenyl)-1,2-oxazol-5-yl]methyl 4-(2-cyclopentylethynyl)benzoate
CID 166024578
[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-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-phenyl-1,2-oxazol-5-yl)methyl 4-[[(2S)-oxolan-2-yl]methoxy]benzoate
CID 37142164
N-[[3-(4-bromophenyl)-1,2-oxazol-5-yl]methyl]-4-(2-cyclopentylethynyl)-3-methylbenzamide
CID 166024524
N-[[3-(2-bromophenyl)-1,2-oxazol-5-yl]methyl]-4-(2-cyclopentylethynyl)-3-methylbenzamide
CID 166024551
(3-methyl-1,2-oxazol-5-yl)methyl 4-(1,3-dithiolan-2-yl)benzoate
CID 33084402
(3-methyl-1,2-oxazol-5-yl)methyl 3-hydroxy-4-methylbenzoate
CID 18123565
ethyl 4-(2-pyrrolidin-2-ylethynyl)benzoate
CID 23511914
(3-methyl-1,2-oxazol-5-yl)methyl 4-acetamidobenzoate
CID 18098473

Frequently Asked Questions

What is the IUPAC name of [3-(2,4,6-trimethylphenyl)-1,2-oxazol-5-yl]methyl 4-(2-cyclopentylethynyl)benzoate?
The IUPAC name of [3-(2,4,6-trimethylphenyl)-1,2-oxazol-5-yl]methyl 4-(2-cyclopentylethynyl)benzoate (CID 166024548) is [3-(2,4,6-trimethylphenyl)-1,2-oxazol-5-yl]methyl 4-(2-cyclopentylethynyl)benzoate.
What is the SMILES notation for [3-(2,4,6-trimethylphenyl)-1,2-oxazol-5-yl]methyl 4-(2-cyclopentylethynyl)benzoate?
The canonical SMILES for [3-(2,4,6-trimethylphenyl)-1,2-oxazol-5-yl]methyl 4-(2-cyclopentylethynyl)benzoate is Cc1cc(C)c(-c2cc(COC(=O)c3ccc(C#CC4CCCC4)cc3)on2)c(C)c1.
What is the InChIKey of [3-(2,4,6-trimethylphenyl)-1,2-oxazol-5-yl]methyl 4-(2-cyclopentylethynyl)benzoate?
The InChIKey is JUHNYYDCUAGFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO3/c1-18-14-19(2)26(20(3)15-18)25-16-24(31-28-25)17-30-27(29)23-12-10-22(11-13-23)9-8-21-6-4-5-7-21/h10-16,21H,4-7,17H2,1-3H3.
What are the key properties of [3-(2,4,6-trimethylphenyl)-1,2-oxazol-5-yl]methyl 4-(2-cyclopentylethynyl)benzoate?
[3-(2,4,6-trimethylphenyl)-1,2-oxazol-5-yl]methyl 4-(2-cyclopentylethynyl)benzoate has a molecular weight of 413.52 g/mol, XLogP of 6.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,4,6-trimethylphenyl)-1,2-oxazol-5-yl]methyl 4-(2-cyclopentylethynyl)benzoate is sourced from PubChem (CID 166024548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).