phenacyl 3-(tetrazol-1-yl)benzoate

C16H12N4O3 — CID 24818079

IUPACphenacyl 3-(tetrazol-1-yl)benzoate
SMILESO=C(COC(=O)c1cccc(-n2cnnn2)c1)c1ccccc1
InChIInChI=1S/C16H12N4O3/c21-15(12-5-2-1-3-6-12)10-23-16(22)13-7-4-8-14(9-13)20-11-17-18-19-20/h1-9,11H,10H2
InChIKeySDMKUEHDXKELAJ-UHFFFAOYSA-N
MW308.30 g/mol
LogP1.70
Rot. Bonds5

About phenacyl 3-(tetrazol-1-yl)benzoate

phenacyl 3-(tetrazol-1-yl)benzoate (PubChem CID 24818079) has the molecular formula C16H12N4O3 and a molecular weight of 308.30 g/mol. Its IUPAC name is phenacyl 3-(tetrazol-1-yl)benzoate.

Molecular Properties

Compound Namephenacyl 3-(tetrazol-1-yl)benzoate
PubChem CID24818079
Molecular FormulaC16H12N4O3
Molecular Weight308.30 g/mol
Exact Mass308.09
IUPAC Namephenacyl 3-(tetrazol-1-yl)benzoate
SMILESO=C(COC(=O)c1cccc(-n2cnnn2)c1)c1ccccc1
InChIInChI=1S/C16H12N4O3/c21-15(12-5-2-1-3-6-12)10-23-16(22)13-7-4-8-14(9-13)20-11-17-18-19-20/h1-9,11H,10H2
InChIKeySDMKUEHDXKELAJ-UHFFFAOYSA-N
XLogP1.70
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Ethyl 3-[[4-(tetrazol-1-yl)benzoyl]amino]benzoate
CID 2355810
Phenacyl 2-(tetrazol-1-yl)benzoate
CID 9109824
Methyl 3-(1H-tetrazol-1-yl)benzoate
CID 830989
[2-(4-Bromophenyl)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
CID 2665130
Propan-2-yl 4-[[3-(tetrazol-1-yl)benzoyl]amino]benzoate
CID 9503432
2-(4-Fluorophenyl)-2-oxoethyl 3-(1H-tetrazol-1-yl)benzoate
CID 16514762
[1-(3-Acetylanilino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate
CID 16615029
[1-(3-Chloroanilino)-1-oxopropan-2-yl] 3-(tetrazol-1-yl)benzoate
CID 18080722
[2-(4-Bromophenyl)-2-oxoethyl] 3-(tetrazol-1-yl)benzoate
CID 24980005
[2-(4-Fluorophenyl)-2-oxoethyl] 2-(tetrazol-1-yl)benzoate
CID 24983162
(1-Oxo-1-phenylpropan-2-yl) 3-(tetrazol-1-yl)benzoate
CID 18080804
[1-(4-Fluoroanilino)-1-oxopropan-2-yl] 3-(tetrazol-1-yl)benzoate
CID 18081043

Frequently Asked Questions

What is the IUPAC name of phenacyl 3-(tetrazol-1-yl)benzoate?
The IUPAC name of phenacyl 3-(tetrazol-1-yl)benzoate (CID 24818079) is phenacyl 3-(tetrazol-1-yl)benzoate.
What is the SMILES notation for phenacyl 3-(tetrazol-1-yl)benzoate?
The canonical SMILES for phenacyl 3-(tetrazol-1-yl)benzoate is O=C(COC(=O)c1cccc(-n2cnnn2)c1)c1ccccc1.
What is the InChIKey of phenacyl 3-(tetrazol-1-yl)benzoate?
The InChIKey is SDMKUEHDXKELAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O3/c21-15(12-5-2-1-3-6-12)10-23-16(22)13-7-4-8-14(9-13)20-11-17-18-19-20/h1-9,11H,10H2.
What are the key properties of phenacyl 3-(tetrazol-1-yl)benzoate?
phenacyl 3-(tetrazol-1-yl)benzoate has a molecular weight of 308.30 g/mol, XLogP of 1.70, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 3-(tetrazol-1-yl)benzoate is sourced from PubChem (CID 24818079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).