ethyl 4-[5-[2-[4-(hydroxymethyl)phenyl]ethynyl]-1,2-oxazol-3-yl]-2-methyl-2-methylsulfonylbutanoate

C20H23NO6S — CID 121392911

IUPACethyl 4-[5-[2-[4-(hydroxymethyl)phenyl]ethynyl]-1,2-oxazol-3-yl]-2-methyl-2-methylsulfonylbutanoate
SMILESCCOC(=O)C(C)(CCc1cc(C#Cc2ccc(CO)cc2)on1)S(C)(=O)=O
InChIInChI=1S/C20H23NO6S/c1-4-26-19(23)20(2,28(3,24)25)12-11-17-13-18(27-21-17)10-9-15-5-7-16(14-22)8-6-15/h5-8,13,22H,4,11-12,14H2,1-3H3
InChIKeyBNFOIYRHPQPUBU-UHFFFAOYSA-N
MW405.47 g/mol
LogP1.87
Rot. Bonds7

About ethyl 4-[5-[2-[4-(hydroxymethyl)phenyl]ethynyl]-1,2-oxazol-3-yl]-2-methyl-2-methylsulfonylbutanoate

ethyl 4-[5-[2-[4-(hydroxymethyl)phenyl]ethynyl]-1,2-oxazol-3-yl]-2-methyl-2-methylsulfonylbutanoate (PubChem CID 121392911) has the molecular formula C20H23NO6S and a molecular weight of 405.47 g/mol. Its IUPAC name is ethyl 4-[5-[2-[4-(hydroxymethyl)phenyl]ethynyl]-1,2-oxazol-3-yl]-2-methyl-2-methylsulfonylbutanoate.

Molecular Properties

Compound Nameethyl 4-[5-[2-[4-(hydroxymethyl)phenyl]ethynyl]-1,2-oxazol-3-yl]-2-methyl-2-methylsulfonylbutanoate
PubChem CID121392911
Molecular FormulaC20H23NO6S
Molecular Weight405.47 g/mol
Exact Mass405.12
IUPAC Nameethyl 4-[5-[2-[4-(hydroxymethyl)phenyl]ethynyl]-1,2-oxazol-3-yl]-2-methyl-2-methylsulfonylbutanoate
SMILESCCOC(=O)C(C)(CCc1cc(C#Cc2ccc(CO)cc2)on1)S(C)(=O)=O
InChIInChI=1S/C20H23NO6S/c1-4-26-19(23)20(2,28(3,24)25)12-11-17-13-18(27-21-17)10-9-15-5-7-16(14-22)8-6-15/h5-8,13,22H,4,11-12,14H2,1-3H3
InChIKeyBNFOIYRHPQPUBU-UHFFFAOYSA-N
XLogP1.87
TPSA106.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[2-[4-(hydroxymethyl)phenyl]ethynyl]-1,2-oxazol-3-yl]-2-methyl-2-methylsulfonylbutanoate?
The IUPAC name of ethyl 4-[5-[2-[4-(hydroxymethyl)phenyl]ethynyl]-1,2-oxazol-3-yl]-2-methyl-2-methylsulfonylbutanoate (CID 121392911) is ethyl 4-[5-[2-[4-(hydroxymethyl)phenyl]ethynyl]-1,2-oxazol-3-yl]-2-methyl-2-methylsulfonylbutanoate.
What is the SMILES notation for ethyl 4-[5-[2-[4-(hydroxymethyl)phenyl]ethynyl]-1,2-oxazol-3-yl]-2-methyl-2-methylsulfonylbutanoate?
The canonical SMILES for ethyl 4-[5-[2-[4-(hydroxymethyl)phenyl]ethynyl]-1,2-oxazol-3-yl]-2-methyl-2-methylsulfonylbutanoate is CCOC(=O)C(C)(CCc1cc(C#Cc2ccc(CO)cc2)on1)S(C)(=O)=O.
What is the InChIKey of ethyl 4-[5-[2-[4-(hydroxymethyl)phenyl]ethynyl]-1,2-oxazol-3-yl]-2-methyl-2-methylsulfonylbutanoate?
The InChIKey is BNFOIYRHPQPUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO6S/c1-4-26-19(23)20(2,28(3,24)25)12-11-17-13-18(27-21-17)10-9-15-5-7-16(14-22)8-6-15/h5-8,13,22H,4,11-12,14H2,1-3H3.
What are the key properties of ethyl 4-[5-[2-[4-(hydroxymethyl)phenyl]ethynyl]-1,2-oxazol-3-yl]-2-methyl-2-methylsulfonylbutanoate?
ethyl 4-[5-[2-[4-(hydroxymethyl)phenyl]ethynyl]-1,2-oxazol-3-yl]-2-methyl-2-methylsulfonylbutanoate has a molecular weight of 405.47 g/mol, XLogP of 1.87, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[2-[4-(hydroxymethyl)phenyl]ethynyl]-1,2-oxazol-3-yl]-2-methyl-2-methylsulfonylbutanoate is sourced from PubChem (CID 121392911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).