(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-chlorobenzoate

C16H11ClN2O3 — CID 2377970

IUPAC(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-chlorobenzoate
SMILESO=C(OCc1nnc(-c2ccccc2)o1)c1ccc(Cl)cc1
InChIInChI=1S/C16H11ClN2O3/c17-13-8-6-12(7-9-13)16(20)21-10-14-18-19-15(22-14)11-4-2-1-3-5-11/h1-9H,10H2
InChIKeyNZUNUTJCHKWAGA-UHFFFAOYSA-N
MW314.73 g/mol
LogP3.75
Rot. Bonds4

About (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-chlorobenzoate

(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-chlorobenzoate (PubChem CID 2377970) has the molecular formula C16H11ClN2O3 and a molecular weight of 314.73 g/mol. Its IUPAC name is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-chlorobenzoate.

Molecular Properties

Compound Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-chlorobenzoate
PubChem CID2377970
Molecular FormulaC16H11ClN2O3
Molecular Weight314.73 g/mol
Exact Mass314.05
IUPAC Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-chlorobenzoate
SMILESO=C(OCc1nnc(-c2ccccc2)o1)c1ccc(Cl)cc1
InChIInChI=1S/C16H11ClN2O3/c17-13-8-6-12(7-9-13)16(20)21-10-14-18-19-15(22-14)11-4-2-1-3-5-11/h1-9H,10H2
InChIKeyNZUNUTJCHKWAGA-UHFFFAOYSA-N
XLogP3.75
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.73
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-chlorobenzoate?
The IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-chlorobenzoate (CID 2377970) is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-chlorobenzoate.
What is the SMILES notation for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-chlorobenzoate?
The canonical SMILES for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-chlorobenzoate is O=C(OCc1nnc(-c2ccccc2)o1)c1ccc(Cl)cc1.
What is the InChIKey of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-chlorobenzoate?
The InChIKey is NZUNUTJCHKWAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN2O3/c17-13-8-6-12(7-9-13)16(20)21-10-14-18-19-15(22-14)11-4-2-1-3-5-11/h1-9H,10H2.
What are the key properties of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-chlorobenzoate?
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-chlorobenzoate has a molecular weight of 314.73 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-chlorobenzoate is sourced from PubChem (CID 2377970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).