methyl 14-[4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazol-5-yl]tetradecanoate

C25H39NO5S — CID 11236649

IUPACmethyl 14-[4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazol-5-yl]tetradecanoate
SMILESCOC(=O)CCCCCCCCCCCCCC1OC=NC1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H39NO5S/c1-21-16-18-22(19-17-21)32(28,29)25-23(31-20-26-25)14-12-10-8-6-4-3-5-7-9-11-13-15-24(27)30-2/h16-20,23,25H,3-15H2,1-2H3
InChIKeyNQUGMXQJSOATRV-UHFFFAOYSA-N
MW465.66 g/mol
LogP5.77
Rot. Bonds16

About methyl 14-[4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazol-5-yl]tetradecanoate

methyl 14-[4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazol-5-yl]tetradecanoate (PubChem CID 11236649) has the molecular formula C25H39NO5S and a molecular weight of 465.66 g/mol. Its IUPAC name is methyl 14-[4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazol-5-yl]tetradecanoate.

Molecular Properties

Compound Namemethyl 14-[4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazol-5-yl]tetradecanoate
PubChem CID11236649
Molecular FormulaC25H39NO5S
Molecular Weight465.66 g/mol
Exact Mass465.25
IUPAC Namemethyl 14-[4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazol-5-yl]tetradecanoate
SMILESCOC(=O)CCCCCCCCCCCCCC1OC=NC1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H39NO5S/c1-21-16-18-22(19-17-21)32(28,29)25-23(31-20-26-25)14-12-10-8-6-4-3-5-7-9-11-13-15-24(27)30-2/h16-20,23,25H,3-15H2,1-2H3
InChIKeyNQUGMXQJSOATRV-UHFFFAOYSA-N
XLogP5.77
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.66
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 14-[4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazol-5-yl]tetradecanoate?
The IUPAC name of methyl 14-[4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazol-5-yl]tetradecanoate (CID 11236649) is methyl 14-[4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazol-5-yl]tetradecanoate.
What is the SMILES notation for methyl 14-[4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazol-5-yl]tetradecanoate?
The canonical SMILES for methyl 14-[4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazol-5-yl]tetradecanoate is COC(=O)CCCCCCCCCCCCCC1OC=NC1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 14-[4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazol-5-yl]tetradecanoate?
The InChIKey is NQUGMXQJSOATRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39NO5S/c1-21-16-18-22(19-17-21)32(28,29)25-23(31-20-26-25)14-12-10-8-6-4-3-5-7-9-11-13-15-24(27)30-2/h16-20,23,25H,3-15H2,1-2H3.
What are the key properties of methyl 14-[4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazol-5-yl]tetradecanoate?
methyl 14-[4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazol-5-yl]tetradecanoate has a molecular weight of 465.66 g/mol, XLogP of 5.77, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 14-[4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazol-5-yl]tetradecanoate is sourced from PubChem (CID 11236649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).