(1-oxo-1-phenylpropan-2-yl) 3-(tetrazol-1-yl)benzoate

C17H14N4O3 — CID 18080804

IUPAC(1-oxo-1-phenylpropan-2-yl) 3-(tetrazol-1-yl)benzoate
SMILESCC(OC(=O)c1cccc(-n2cnnn2)c1)C(=O)c1ccccc1
InChIInChI=1S/C17H14N4O3/c1-12(16(22)13-6-3-2-4-7-13)24-17(23)14-8-5-9-15(10-14)21-11-18-19-20-21/h2-12H,1H3
InChIKeyPNKJRJKWWMWTBK-UHFFFAOYSA-N
MW322.32 g/mol
LogP2.09
Rot. Bonds5

About (1-oxo-1-phenylpropan-2-yl) 3-(tetrazol-1-yl)benzoate

(1-oxo-1-phenylpropan-2-yl) 3-(tetrazol-1-yl)benzoate (PubChem CID 18080804) has the molecular formula C17H14N4O3 and a molecular weight of 322.32 g/mol. Its IUPAC name is (1-oxo-1-phenylpropan-2-yl) 3-(tetrazol-1-yl)benzoate.

Molecular Properties

Compound Name(1-oxo-1-phenylpropan-2-yl) 3-(tetrazol-1-yl)benzoate
PubChem CID18080804
Molecular FormulaC17H14N4O3
Molecular Weight322.32 g/mol
Exact Mass322.11
IUPAC Name(1-oxo-1-phenylpropan-2-yl) 3-(tetrazol-1-yl)benzoate
SMILESCC(OC(=O)c1cccc(-n2cnnn2)c1)C(=O)c1ccccc1
InChIInChI=1S/C17H14N4O3/c1-12(16(22)13-6-3-2-4-7-13)24-17(23)14-8-5-9-15(10-14)21-11-18-19-20-21/h2-12H,1H3
InChIKeyPNKJRJKWWMWTBK-UHFFFAOYSA-N
XLogP2.09
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (1-oxo-1-phenylpropan-2-yl) 3-(tetrazol-1-yl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1-oxo-1-phenylpropan-2-yl) 3-(tetrazol-1-yl)benzoate?
The IUPAC name of (1-oxo-1-phenylpropan-2-yl) 3-(tetrazol-1-yl)benzoate (CID 18080804) is (1-oxo-1-phenylpropan-2-yl) 3-(tetrazol-1-yl)benzoate.
What is the SMILES notation for (1-oxo-1-phenylpropan-2-yl) 3-(tetrazol-1-yl)benzoate?
The canonical SMILES for (1-oxo-1-phenylpropan-2-yl) 3-(tetrazol-1-yl)benzoate is CC(OC(=O)c1cccc(-n2cnnn2)c1)C(=O)c1ccccc1.
What is the InChIKey of (1-oxo-1-phenylpropan-2-yl) 3-(tetrazol-1-yl)benzoate?
The InChIKey is PNKJRJKWWMWTBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O3/c1-12(16(22)13-6-3-2-4-7-13)24-17(23)14-8-5-9-15(10-14)21-11-18-19-20-21/h2-12H,1H3.
What are the key properties of (1-oxo-1-phenylpropan-2-yl) 3-(tetrazol-1-yl)benzoate?
(1-oxo-1-phenylpropan-2-yl) 3-(tetrazol-1-yl)benzoate has a molecular weight of 322.32 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxo-1-phenylpropan-2-yl) 3-(tetrazol-1-yl)benzoate is sourced from PubChem (CID 18080804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).