methyl 4-[5-[4-(dimethylamino)phenyl]-1,3,4-oxadiazol-2-yl]benzoate

C18H17N3O3 — CID 2313451

IUPACmethyl 4-[5-[4-(dimethylamino)phenyl]-1,3,4-oxadiazol-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nnc(-c3ccc(N(C)C)cc3)o2)cc1
InChIInChI=1S/C18H17N3O3/c1-21(2)15-10-8-13(9-11-15)17-20-19-16(24-17)12-4-6-14(7-5-12)18(22)23-3/h4-11H,1-3H3
InChIKeyBKQKBXLMWDIJKL-UHFFFAOYSA-N
MW323.35 g/mol
LogP3.26
Rot. Bonds4

About methyl 4-[5-[4-(dimethylamino)phenyl]-1,3,4-oxadiazol-2-yl]benzoate

methyl 4-[5-[4-(dimethylamino)phenyl]-1,3,4-oxadiazol-2-yl]benzoate (PubChem CID 2313451) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is methyl 4-[5-[4-(dimethylamino)phenyl]-1,3,4-oxadiazol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-[4-(dimethylamino)phenyl]-1,3,4-oxadiazol-2-yl]benzoate
PubChem CID2313451
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Namemethyl 4-[5-[4-(dimethylamino)phenyl]-1,3,4-oxadiazol-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nnc(-c3ccc(N(C)C)cc3)o2)cc1
InChIInChI=1S/C18H17N3O3/c1-21(2)15-10-8-13(9-11-15)17-20-19-16(24-17)12-4-6-14(7-5-12)18(22)23-3/h4-11H,1-3H3
InChIKeyBKQKBXLMWDIJKL-UHFFFAOYSA-N
XLogP3.26
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[4-(dimethylamino)phenyl]-1,3,4-oxadiazol-2-yl]benzoate?
The IUPAC name of methyl 4-[5-[4-(dimethylamino)phenyl]-1,3,4-oxadiazol-2-yl]benzoate (CID 2313451) is methyl 4-[5-[4-(dimethylamino)phenyl]-1,3,4-oxadiazol-2-yl]benzoate.
What is the SMILES notation for methyl 4-[5-[4-(dimethylamino)phenyl]-1,3,4-oxadiazol-2-yl]benzoate?
The canonical SMILES for methyl 4-[5-[4-(dimethylamino)phenyl]-1,3,4-oxadiazol-2-yl]benzoate is COC(=O)c1ccc(-c2nnc(-c3ccc(N(C)C)cc3)o2)cc1.
What is the InChIKey of methyl 4-[5-[4-(dimethylamino)phenyl]-1,3,4-oxadiazol-2-yl]benzoate?
The InChIKey is BKQKBXLMWDIJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3/c1-21(2)15-10-8-13(9-11-15)17-20-19-16(24-17)12-4-6-14(7-5-12)18(22)23-3/h4-11H,1-3H3.
What are the key properties of methyl 4-[5-[4-(dimethylamino)phenyl]-1,3,4-oxadiazol-2-yl]benzoate?
methyl 4-[5-[4-(dimethylamino)phenyl]-1,3,4-oxadiazol-2-yl]benzoate has a molecular weight of 323.35 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[4-(dimethylamino)phenyl]-1,3,4-oxadiazol-2-yl]benzoate is sourced from PubChem (CID 2313451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).