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

C20H15N3O3 — CID 47009513

IUPAC(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-pyrrol-1-ylbenzoate
SMILESO=C(OCc1nnc(-c2ccccc2)o1)c1cccc(-n2cccc2)c1
InChIInChI=1S/C20H15N3O3/c24-20(16-9-6-10-17(13-16)23-11-4-5-12-23)25-14-18-21-22-19(26-18)15-7-2-1-3-8-15/h1-13H,14H2
InChIKeyPMQHOCCVTKUTFH-UHFFFAOYSA-N
MW345.36 g/mol
LogP3.88
Rot. Bonds5

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

(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-pyrrol-1-ylbenzoate (PubChem CID 47009513) has the molecular formula C20H15N3O3 and a molecular weight of 345.36 g/mol. Its IUPAC name is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-pyrrol-1-ylbenzoate.

Molecular Properties

Compound Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-pyrrol-1-ylbenzoate
PubChem CID47009513
Molecular FormulaC20H15N3O3
Molecular Weight345.36 g/mol
Exact Mass345.11
IUPAC Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-pyrrol-1-ylbenzoate
SMILESO=C(OCc1nnc(-c2ccccc2)o1)c1cccc(-n2cccc2)c1
InChIInChI=1S/C20H15N3O3/c24-20(16-9-6-10-17(13-16)23-11-4-5-12-23)25-14-18-21-22-19(26-18)15-7-2-1-3-8-15/h1-13H,14H2
InChIKeyPMQHOCCVTKUTFH-UHFFFAOYSA-N
XLogP3.88
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-pyrrol-1-ylbenzoate?
The IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-pyrrol-1-ylbenzoate (CID 47009513) is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-pyrrol-1-ylbenzoate.
What is the SMILES notation for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-pyrrol-1-ylbenzoate?
The canonical SMILES for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-pyrrol-1-ylbenzoate is O=C(OCc1nnc(-c2ccccc2)o1)c1cccc(-n2cccc2)c1.
What is the InChIKey of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-pyrrol-1-ylbenzoate?
The InChIKey is PMQHOCCVTKUTFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O3/c24-20(16-9-6-10-17(13-16)23-11-4-5-12-23)25-14-18-21-22-19(26-18)15-7-2-1-3-8-15/h1-13H,14H2.
What are the key properties of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-pyrrol-1-ylbenzoate?
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-pyrrol-1-ylbenzoate has a molecular weight of 345.36 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-pyrrol-1-ylbenzoate is sourced from PubChem (CID 47009513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).