1-cyanoethyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate

C16H16N2O4 — CID 5030119

IUPAC1-cyanoethyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
SMILESCc1noc(C)c1COc1cccc(C(=O)OC(C)C#N)c1
InChIInChI=1S/C16H16N2O4/c1-10(8-17)21-16(19)13-5-4-6-14(7-13)20-9-15-11(2)18-22-12(15)3/h4-7,10H,9H2,1-3H3
InChIKeyJTIHGVGLNTTXCL-UHFFFAOYSA-N
MW300.31 g/mol
LogP2.94
Rot. Bonds5

About 1-cyanoethyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate

1-cyanoethyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate (PubChem CID 5030119) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is 1-cyanoethyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate.

Molecular Properties

Compound Name1-cyanoethyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
PubChem CID5030119
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Name1-cyanoethyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
SMILESCc1noc(C)c1COc1cccc(C(=O)OC(C)C#N)c1
InChIInChI=1S/C16H16N2O4/c1-10(8-17)21-16(19)13-5-4-6-14(7-13)20-9-15-11(2)18-22-12(15)3/h4-7,10H,9H2,1-3H3
InChIKeyJTIHGVGLNTTXCL-UHFFFAOYSA-N
XLogP2.94
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-cyanoethyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
The IUPAC name of 1-cyanoethyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate (CID 5030119) is 1-cyanoethyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate.
What is the SMILES notation for 1-cyanoethyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
The canonical SMILES for 1-cyanoethyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate is Cc1noc(C)c1COc1cccc(C(=O)OC(C)C#N)c1.
What is the InChIKey of 1-cyanoethyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
The InChIKey is JTIHGVGLNTTXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4/c1-10(8-17)21-16(19)13-5-4-6-14(7-13)20-9-15-11(2)18-22-12(15)3/h4-7,10H,9H2,1-3H3.
What are the key properties of 1-cyanoethyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
1-cyanoethyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate has a molecular weight of 300.31 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyanoethyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate is sourced from PubChem (CID 5030119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).