ethyl 4-[4-(3-methyl-1,2-oxazol-5-yl)butoxy]benzoate

C17H21NO4 — CID 5271187

IUPACethyl 4-[4-(3-methyl-1,2-oxazol-5-yl)butoxy]benzoate
SMILESCCOC(=O)c1ccc(OCCCCc2cc(C)no2)cc1
InChIInChI=1S/C17H21NO4/c1-3-20-17(19)14-7-9-15(10-8-14)21-11-5-4-6-16-12-13(2)18-22-16/h7-10,12H,3-6,11H2,1-2H3
InChIKeyXPGJIGYULBSLTH-UHFFFAOYSA-N
MW303.36 g/mol
LogP3.56
Rot. Bonds8

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

ethyl 4-[4-(3-methyl-1,2-oxazol-5-yl)butoxy]benzoate (PubChem CID 5271187) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is ethyl 4-[4-(3-methyl-1,2-oxazol-5-yl)butoxy]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-(3-methyl-1,2-oxazol-5-yl)butoxy]benzoate
PubChem CID5271187
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Nameethyl 4-[4-(3-methyl-1,2-oxazol-5-yl)butoxy]benzoate
SMILESCCOC(=O)c1ccc(OCCCCc2cc(C)no2)cc1
InChIInChI=1S/C17H21NO4/c1-3-20-17(19)14-7-9-15(10-8-14)21-11-5-4-6-16-12-13(2)18-22-16/h7-10,12H,3-6,11H2,1-2H3
InChIKeyXPGJIGYULBSLTH-UHFFFAOYSA-N
XLogP3.56
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 ethyl 4-[4-(3-methyl-1,2-oxazol-5-yl)butoxy]benzoate?
The IUPAC name of ethyl 4-[4-(3-methyl-1,2-oxazol-5-yl)butoxy]benzoate (CID 5271187) is ethyl 4-[4-(3-methyl-1,2-oxazol-5-yl)butoxy]benzoate.
What is the SMILES notation for ethyl 4-[4-(3-methyl-1,2-oxazol-5-yl)butoxy]benzoate?
The canonical SMILES for ethyl 4-[4-(3-methyl-1,2-oxazol-5-yl)butoxy]benzoate is CCOC(=O)c1ccc(OCCCCc2cc(C)no2)cc1.
What is the InChIKey of ethyl 4-[4-(3-methyl-1,2-oxazol-5-yl)butoxy]benzoate?
The InChIKey is XPGJIGYULBSLTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-3-20-17(19)14-7-9-15(10-8-14)21-11-5-4-6-16-12-13(2)18-22-16/h7-10,12H,3-6,11H2,1-2H3.
What are the key properties of ethyl 4-[4-(3-methyl-1,2-oxazol-5-yl)butoxy]benzoate?
ethyl 4-[4-(3-methyl-1,2-oxazol-5-yl)butoxy]benzoate has a molecular weight of 303.36 g/mol, XLogP of 3.56, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(3-methyl-1,2-oxazol-5-yl)butoxy]benzoate is sourced from PubChem (CID 5271187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).