2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]propyl 4-methylbenzenesulfonate

C26H25NO4S — CID 87796805

IUPAC2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]propyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(C)c2nc(-c3ccc(-c4ccccc4)cc3)oc2C)cc1
InChIInChI=1S/C26H25NO4S/c1-18-9-15-24(16-10-18)32(28,29)30-17-19(2)25-20(3)31-26(27-25)23-13-11-22(12-14-23)21-7-5-4-6-8-21/h4-16,19H,17H2,1-3H3
InChIKeyCMYNZVVAPCYHTF-UHFFFAOYSA-N
MW447.56 g/mol
LogP6.13
Rot. Bonds7

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

2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]propyl 4-methylbenzenesulfonate (PubChem CID 87796805) has the molecular formula C26H25NO4S and a molecular weight of 447.56 g/mol. Its IUPAC name is 2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]propyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]propyl 4-methylbenzenesulfonate
PubChem CID87796805
Molecular FormulaC26H25NO4S
Molecular Weight447.56 g/mol
Exact Mass447.15
IUPAC Name2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]propyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(C)c2nc(-c3ccc(-c4ccccc4)cc3)oc2C)cc1
InChIInChI=1S/C26H25NO4S/c1-18-9-15-24(16-10-18)32(28,29)30-17-19(2)25-20(3)31-26(27-25)23-13-11-22(12-14-23)21-7-5-4-6-8-21/h4-16,19H,17H2,1-3H3
InChIKeyCMYNZVVAPCYHTF-UHFFFAOYSA-N
XLogP6.13
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.56
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]propyl 4-methylbenzenesulfonate with MolForge

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Related Compounds

2-methylpropyl 4-phenylbenzenesulfonate
CID 139894245
(4-phenylphenyl)methyl 4-methylbenzenesulfonate
CID 102437017
[4-(4-methylphenyl)sulfonyloxy-2,3-diphenylbutyl] 4-methylbenzenesulfonate
CID 13053257
3-[4-(1,3-benzoxazol-2-yl)phenyl]propyl 4-methylbenzenesulfonate
CID 19420776
1-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl acetate
CID 138963409
2-[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]ethyl 4-methylbenzenesulfonate
CID 20823121
[(2S)-2-(methylamino)-3-phenylpropyl] 4-methylbenzenesulfonate
CID 129254230
tert-butyl (2R)-2-benzyl-3-(4-methylphenyl)sulfonyloxypropanoate
CID 87909464
[3-fluoro-2-(fluoromethyl)propyl] 4-methylbenzenesulfonate
CID 168719745
2-[2-(4-butoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethyl 4-methylbenzenesulfonate
CID 58979246
2,3-dihydroxybutyl 4-methylbenzenesulfonate
CID 599294
[(2R)-2-(dimethylamino)propyl] 4-methylbenzenesulfonate
CID 126616074

Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]propyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]propyl 4-methylbenzenesulfonate (CID 87796805) is 2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]propyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]propyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]propyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC(C)c2nc(-c3ccc(-c4ccccc4)cc3)oc2C)cc1.
What is the InChIKey of 2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]propyl 4-methylbenzenesulfonate?
The InChIKey is CMYNZVVAPCYHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO4S/c1-18-9-15-24(16-10-18)32(28,29)30-17-19(2)25-20(3)31-26(27-25)23-13-11-22(12-14-23)21-7-5-4-6-8-21/h4-16,19H,17H2,1-3H3.
What are the key properties of 2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]propyl 4-methylbenzenesulfonate?
2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]propyl 4-methylbenzenesulfonate has a molecular weight of 447.56 g/mol, XLogP of 6.13, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]propyl 4-methylbenzenesulfonate is sourced from PubChem (CID 87796805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).