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

C25H22ClNO4 — CID 166024503

IUPAC[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl 3-chloro-4-(2-cyclopentylethynyl)benzoate
SMILESCOc1cccc(-c2cc(COC(=O)c3ccc(C#CC4CCCC4)c(Cl)c3)on2)c1
InChIInChI=1S/C25H22ClNO4/c1-29-21-8-4-7-19(13-21)24-15-22(31-27-24)16-30-25(28)20-12-11-18(23(26)14-20)10-9-17-5-2-3-6-17/h4,7-8,11-15,17H,2-3,5-6,16H2,1H3
InChIKeyYLQLSCBTYHEPFD-UHFFFAOYSA-N
MW435.91 g/mol
LogP5.90
Rot. Bonds5

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

[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl 3-chloro-4-(2-cyclopentylethynyl)benzoate (PubChem CID 166024503) has the molecular formula C25H22ClNO4 and a molecular weight of 435.91 g/mol. Its IUPAC name is [3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl 3-chloro-4-(2-cyclopentylethynyl)benzoate.

Molecular Properties

Compound Name[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl 3-chloro-4-(2-cyclopentylethynyl)benzoate
PubChem CID166024503
Molecular FormulaC25H22ClNO4
Molecular Weight435.91 g/mol
Exact Mass435.12
IUPAC Name[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl 3-chloro-4-(2-cyclopentylethynyl)benzoate
SMILESCOc1cccc(-c2cc(COC(=O)c3ccc(C#CC4CCCC4)c(Cl)c3)on2)c1
InChIInChI=1S/C25H22ClNO4/c1-29-21-8-4-7-19(13-21)24-15-22(31-27-24)16-30-25(28)20-12-11-18(23(26)14-20)10-9-17-5-2-3-6-17/h4,7-8,11-15,17H,2-3,5-6,16H2,1H3
InChIKeyYLQLSCBTYHEPFD-UHFFFAOYSA-N
XLogP5.90
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.91
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(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-(2,4,6-trimethylphenyl)-1,2-oxazol-5-yl]methyl 4-(2-cyclopentylethynyl)benzoate
CID 166024548
(3-phenyl-1,2-oxazol-5-yl)methyl 4-[[(2S)-oxolan-2-yl]methoxy]benzoate
CID 37142164
[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methyl 3,4-dimethoxybenzoate
CID 16869806
(3-phenyl-1,2-oxazol-5-yl)methyl 3,5-dimethoxy-4-methylbenzoate
CID 30036377
[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl 6-methylpyridine-3-carboxylate
CID 159539835
4-(2-cyclopentylethynyl)-3-fluoro-N-[[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl]benzamide
CID 166024596
(5-phenyl-1,2-oxazol-3-yl)methyl 3-methoxybenzoate
CID 9019208
N-[[3-(4-bromophenyl)-1,2-oxazol-5-yl]methyl]-4-(2-cyclopentylethynyl)-3-methylbenzamide
CID 166024524

Frequently Asked Questions

What is the IUPAC name of [3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl 3-chloro-4-(2-cyclopentylethynyl)benzoate?
The IUPAC name of [3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl 3-chloro-4-(2-cyclopentylethynyl)benzoate (CID 166024503) is [3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl 3-chloro-4-(2-cyclopentylethynyl)benzoate.
What is the SMILES notation for [3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl 3-chloro-4-(2-cyclopentylethynyl)benzoate?
The canonical SMILES for [3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl 3-chloro-4-(2-cyclopentylethynyl)benzoate is COc1cccc(-c2cc(COC(=O)c3ccc(C#CC4CCCC4)c(Cl)c3)on2)c1.
What is the InChIKey of [3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl 3-chloro-4-(2-cyclopentylethynyl)benzoate?
The InChIKey is YLQLSCBTYHEPFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClNO4/c1-29-21-8-4-7-19(13-21)24-15-22(31-27-24)16-30-25(28)20-12-11-18(23(26)14-20)10-9-17-5-2-3-6-17/h4,7-8,11-15,17H,2-3,5-6,16H2,1H3.
What are the key properties of [3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl 3-chloro-4-(2-cyclopentylethynyl)benzoate?
[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl 3-chloro-4-(2-cyclopentylethynyl)benzoate has a molecular weight of 435.91 g/mol, XLogP of 5.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl 3-chloro-4-(2-cyclopentylethynyl)benzoate is sourced from PubChem (CID 166024503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).