propan-2-yl 3-[2-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]tetrazol-5-yl]benzoate

C20H19N5O4 — CID 134005962

IUPACpropan-2-yl 3-[2-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]tetrazol-5-yl]benzoate
SMILESCC(C)OC(=O)c1cccc(-c2nnn(CCn3c(=O)oc4ccccc43)n2)c1
InChIInChI=1S/C20H19N5O4/c1-13(2)28-19(26)15-7-5-6-14(12-15)18-21-23-25(22-18)11-10-24-16-8-3-4-9-17(16)29-20(24)27/h3-9,12-13H,10-11H2,1-2H3
InChIKeyQJEOBSOEJGZAPV-UHFFFAOYSA-N
MW393.40 g/mol
LogP2.51
Rot. Bonds6

About propan-2-yl 3-[2-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]tetrazol-5-yl]benzoate

propan-2-yl 3-[2-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]tetrazol-5-yl]benzoate (PubChem CID 134005962) has the molecular formula C20H19N5O4 and a molecular weight of 393.40 g/mol. Its IUPAC name is propan-2-yl 3-[2-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]tetrazol-5-yl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 3-[2-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]tetrazol-5-yl]benzoate
PubChem CID134005962
Molecular FormulaC20H19N5O4
Molecular Weight393.40 g/mol
Exact Mass393.14
IUPAC Namepropan-2-yl 3-[2-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]tetrazol-5-yl]benzoate
SMILESCC(C)OC(=O)c1cccc(-c2nnn(CCn3c(=O)oc4ccccc43)n2)c1
InChIInChI=1S/C20H19N5O4/c1-13(2)28-19(26)15-7-5-6-14(12-15)18-21-23-25(22-18)11-10-24-16-8-3-4-9-17(16)29-20(24)27/h3-9,12-13H,10-11H2,1-2H3
InChIKeyQJEOBSOEJGZAPV-UHFFFAOYSA-N
XLogP2.51
TPSA105.04 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[2-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]tetrazol-5-yl]benzoate?
The IUPAC name of propan-2-yl 3-[2-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]tetrazol-5-yl]benzoate (CID 134005962) is propan-2-yl 3-[2-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]tetrazol-5-yl]benzoate.
What is the SMILES notation for propan-2-yl 3-[2-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]tetrazol-5-yl]benzoate?
The canonical SMILES for propan-2-yl 3-[2-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]tetrazol-5-yl]benzoate is CC(C)OC(=O)c1cccc(-c2nnn(CCn3c(=O)oc4ccccc43)n2)c1.
What is the InChIKey of propan-2-yl 3-[2-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]tetrazol-5-yl]benzoate?
The InChIKey is QJEOBSOEJGZAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O4/c1-13(2)28-19(26)15-7-5-6-14(12-15)18-21-23-25(22-18)11-10-24-16-8-3-4-9-17(16)29-20(24)27/h3-9,12-13H,10-11H2,1-2H3.
What are the key properties of propan-2-yl 3-[2-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]tetrazol-5-yl]benzoate?
propan-2-yl 3-[2-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]tetrazol-5-yl]benzoate has a molecular weight of 393.40 g/mol, XLogP of 2.51, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[2-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]tetrazol-5-yl]benzoate is sourced from PubChem (CID 134005962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).