2-[2-(4-butoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethyl 4-methylbenzenesulfonate

C23H27NO5S — CID 58979246

IUPAC2-[2-(4-butoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethyl 4-methylbenzenesulfonate
SMILESCCCCOc1ccc(-c2nc(CCOS(=O)(=O)c3ccc(C)cc3)c(C)o2)cc1
InChIInChI=1S/C23H27NO5S/c1-4-5-15-27-20-10-8-19(9-11-20)23-24-22(18(3)29-23)14-16-28-30(25,26)21-12-6-17(2)7-13-21/h6-13H,4-5,14-16H2,1-3H3
InChIKeyZAGWWSFCCVRJTF-UHFFFAOYSA-N
MW429.54 g/mol
LogP5.09
Rot. Bonds10

About 2-[2-(4-butoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethyl 4-methylbenzenesulfonate

2-[2-(4-butoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethyl 4-methylbenzenesulfonate (PubChem CID 58979246) has the molecular formula C23H27NO5S and a molecular weight of 429.54 g/mol. Its IUPAC name is 2-[2-(4-butoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[2-(4-butoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethyl 4-methylbenzenesulfonate
PubChem CID58979246
Molecular FormulaC23H27NO5S
Molecular Weight429.54 g/mol
Exact Mass429.16
IUPAC Name2-[2-(4-butoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethyl 4-methylbenzenesulfonate
SMILESCCCCOc1ccc(-c2nc(CCOS(=O)(=O)c3ccc(C)cc3)c(C)o2)cc1
InChIInChI=1S/C23H27NO5S/c1-4-5-15-27-20-10-8-19(9-11-20)23-24-22(18(3)29-23)14-16-28-30(25,26)21-12-6-17(2)7-13-21/h6-13H,4-5,14-16H2,1-3H3
InChIKeyZAGWWSFCCVRJTF-UHFFFAOYSA-N
XLogP5.09
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.54
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]ethyl 4-methylbenzenesulfonate
CID 20823121
2-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]ethyl 4-methylbenzenesulfonate
CID 86592426
2-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethyl methanesulfonate
CID 22507101
N-[[4-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]hydroxylamine
CID 10640754
ethane;[4-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methanamine
CID 91034363
2-(4-butoxyphenyl)-5-methyl-1,3-oxazole-4-carboxylic acid
CID 62233003
2-methyl-2-[4-[2-[5-methyl-2-[4-(4-methylphenyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenoxy]propanoic acid
CID 59900655
4-[2-[4-(hydroperoxymethyl)-3-methylphenoxy]ethyl]-5-methyl-2-(4-methylphenyl)-1,3-oxazole
CID 59964499
2-(4-butoxyphenyl)-5-methyl-4-[2-(2-methylpyrrolidin-1-yl)ethyl]-1,3-oxazole
CID 58951495
2-(4-butoxyphenyl)-5-[[2-(4-butoxyphenyl)-1,3-benzoxazol-5-yl]sulfonyl]-1,3-benzoxazole
CID 135294656
N-[[4-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-1-phenylmethanamine
CID 59964502
N-[2-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethyl]butane-1-sulfonamide
CID 110641223

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-butoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[2-(4-butoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethyl 4-methylbenzenesulfonate (CID 58979246) is 2-[2-(4-butoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[2-(4-butoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[2-(4-butoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethyl 4-methylbenzenesulfonate is CCCCOc1ccc(-c2nc(CCOS(=O)(=O)c3ccc(C)cc3)c(C)o2)cc1.
What is the InChIKey of 2-[2-(4-butoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethyl 4-methylbenzenesulfonate?
The InChIKey is ZAGWWSFCCVRJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO5S/c1-4-5-15-27-20-10-8-19(9-11-20)23-24-22(18(3)29-23)14-16-28-30(25,26)21-12-6-17(2)7-13-21/h6-13H,4-5,14-16H2,1-3H3.
What are the key properties of 2-[2-(4-butoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethyl 4-methylbenzenesulfonate?
2-[2-(4-butoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethyl 4-methylbenzenesulfonate has a molecular weight of 429.54 g/mol, XLogP of 5.09, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-butoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 58979246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).