amino 3-[5-(4-pyrrol-1-ylphenyl)-1,3,4-oxadiazol-2-yl]benzoate

C19H14N4O3 — CID 143556886

IUPACamino 3-[5-(4-pyrrol-1-ylphenyl)-1,3,4-oxadiazol-2-yl]benzoate
SMILESNOC(=O)c1cccc(-c2nnc(-c3ccc(-n4cccc4)cc3)o2)c1
InChIInChI=1S/C19H14N4O3/c20-26-19(24)15-5-3-4-14(12-15)18-22-21-17(25-18)13-6-8-16(9-7-13)23-10-1-2-11-23/h1-12H,20H2
InChIKeySNYDCLGDWYQFJU-UHFFFAOYSA-N
MW346.35 g/mol
LogP3.22
Rot. Bonds4

About amino 3-[5-(4-pyrrol-1-ylphenyl)-1,3,4-oxadiazol-2-yl]benzoate

amino 3-[5-(4-pyrrol-1-ylphenyl)-1,3,4-oxadiazol-2-yl]benzoate (PubChem CID 143556886) has the molecular formula C19H14N4O3 and a molecular weight of 346.35 g/mol. Its IUPAC name is amino 3-[5-(4-pyrrol-1-ylphenyl)-1,3,4-oxadiazol-2-yl]benzoate.

Molecular Properties

Compound Nameamino 3-[5-(4-pyrrol-1-ylphenyl)-1,3,4-oxadiazol-2-yl]benzoate
PubChem CID143556886
Molecular FormulaC19H14N4O3
Molecular Weight346.35 g/mol
Exact Mass346.11
IUPAC Nameamino 3-[5-(4-pyrrol-1-ylphenyl)-1,3,4-oxadiazol-2-yl]benzoate
SMILESNOC(=O)c1cccc(-c2nnc(-c3ccc(-n4cccc4)cc3)o2)c1
InChIInChI=1S/C19H14N4O3/c20-26-19(24)15-5-3-4-14(12-15)18-22-21-17(25-18)13-6-8-16(9-7-13)23-10-1-2-11-23/h1-12H,20H2
InChIKeySNYDCLGDWYQFJU-UHFFFAOYSA-N
XLogP3.22
TPSA96.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_G(4)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of amino 3-[5-(4-pyrrol-1-ylphenyl)-1,3,4-oxadiazol-2-yl]benzoate?
The IUPAC name of amino 3-[5-(4-pyrrol-1-ylphenyl)-1,3,4-oxadiazol-2-yl]benzoate (CID 143556886) is amino 3-[5-(4-pyrrol-1-ylphenyl)-1,3,4-oxadiazol-2-yl]benzoate.
What is the SMILES notation for amino 3-[5-(4-pyrrol-1-ylphenyl)-1,3,4-oxadiazol-2-yl]benzoate?
The canonical SMILES for amino 3-[5-(4-pyrrol-1-ylphenyl)-1,3,4-oxadiazol-2-yl]benzoate is NOC(=O)c1cccc(-c2nnc(-c3ccc(-n4cccc4)cc3)o2)c1.
What is the InChIKey of amino 3-[5-(4-pyrrol-1-ylphenyl)-1,3,4-oxadiazol-2-yl]benzoate?
The InChIKey is SNYDCLGDWYQFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O3/c20-26-19(24)15-5-3-4-14(12-15)18-22-21-17(25-18)13-6-8-16(9-7-13)23-10-1-2-11-23/h1-12H,20H2.
What are the key properties of amino 3-[5-(4-pyrrol-1-ylphenyl)-1,3,4-oxadiazol-2-yl]benzoate?
amino 3-[5-(4-pyrrol-1-ylphenyl)-1,3,4-oxadiazol-2-yl]benzoate has a molecular weight of 346.35 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for amino 3-[5-(4-pyrrol-1-ylphenyl)-1,3,4-oxadiazol-2-yl]benzoate is sourced from PubChem (CID 143556886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).