[2-oxo-2-(4-propan-2-ylphenyl)ethyl] 3-(tetrazol-1-yl)benzoate

C19H18N4O3 — CID 41195211

IUPAC[2-oxo-2-(4-propan-2-ylphenyl)ethyl] 3-(tetrazol-1-yl)benzoate
SMILESCC(C)c1ccc(C(=O)COC(=O)c2cccc(-n3cnnn3)c2)cc1
InChIInChI=1S/C19H18N4O3/c1-13(2)14-6-8-15(9-7-14)18(24)11-26-19(25)16-4-3-5-17(10-16)23-12-20-21-22-23/h3-10,12-13H,11H2,1-2H3
InChIKeyGFYLCMLAWZXPHF-UHFFFAOYSA-N
MW350.38 g/mol
LogP2.83
Rot. Bonds6

About [2-oxo-2-(4-propan-2-ylphenyl)ethyl] 3-(tetrazol-1-yl)benzoate

[2-oxo-2-(4-propan-2-ylphenyl)ethyl] 3-(tetrazol-1-yl)benzoate (PubChem CID 41195211) has the molecular formula C19H18N4O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is [2-oxo-2-(4-propan-2-ylphenyl)ethyl] 3-(tetrazol-1-yl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(4-propan-2-ylphenyl)ethyl] 3-(tetrazol-1-yl)benzoate
PubChem CID41195211
Molecular FormulaC19H18N4O3
Molecular Weight350.38 g/mol
Exact Mass350.14
IUPAC Name[2-oxo-2-(4-propan-2-ylphenyl)ethyl] 3-(tetrazol-1-yl)benzoate
SMILESCC(C)c1ccc(C(=O)COC(=O)c2cccc(-n3cnnn3)c2)cc1
InChIInChI=1S/C19H18N4O3/c1-13(2)14-6-8-15(9-7-14)18(24)11-26-19(25)16-4-3-5-17(10-16)23-12-20-21-22-23/h3-10,12-13H,11H2,1-2H3
InChIKeyGFYLCMLAWZXPHF-UHFFFAOYSA-N
XLogP2.83
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(3,4-difluorophenyl)-2-oxoethyl] 3-(tetrazol-1-yl)benzoate
CID 30431324
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-(tetrazol-1-yl)benzoate
CID 41195394
[2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 3-(tetrazol-1-yl)benzoate
CID 18082117
[2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl] 3-(tetrazol-1-yl)benzoate
CID 55366310
(4-propan-2-ylphenyl)methyl 4-(tetrazol-1-yl)benzoate
CID 7500799
[2-(4-ethylphenyl)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
CID 2535527
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 3-(tetrazol-1-yl)benzoate
CID 42405028
[2-(4-chloroanilino)-2-oxoethyl] 3-(tetrazol-1-yl)benzoate
CID 41195036
(4-chlorophenyl)methyl 3-(tetrazol-1-yl)benzoate
CID 41194676
[(2R)-1-oxo-1-phenylpropan-2-yl] 3-(tetrazol-1-yl)benzoate
CID 30825028
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
CID 7500735
ethyl 2-[[2-[3-(tetrazol-1-yl)benzoyl]oxyacetyl]amino]benzoate
CID 41195072

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-propan-2-ylphenyl)ethyl] 3-(tetrazol-1-yl)benzoate?
The IUPAC name of [2-oxo-2-(4-propan-2-ylphenyl)ethyl] 3-(tetrazol-1-yl)benzoate (CID 41195211) is [2-oxo-2-(4-propan-2-ylphenyl)ethyl] 3-(tetrazol-1-yl)benzoate.
What is the SMILES notation for [2-oxo-2-(4-propan-2-ylphenyl)ethyl] 3-(tetrazol-1-yl)benzoate?
The canonical SMILES for [2-oxo-2-(4-propan-2-ylphenyl)ethyl] 3-(tetrazol-1-yl)benzoate is CC(C)c1ccc(C(=O)COC(=O)c2cccc(-n3cnnn3)c2)cc1.
What is the InChIKey of [2-oxo-2-(4-propan-2-ylphenyl)ethyl] 3-(tetrazol-1-yl)benzoate?
The InChIKey is GFYLCMLAWZXPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3/c1-13(2)14-6-8-15(9-7-14)18(24)11-26-19(25)16-4-3-5-17(10-16)23-12-20-21-22-23/h3-10,12-13H,11H2,1-2H3.
What are the key properties of [2-oxo-2-(4-propan-2-ylphenyl)ethyl] 3-(tetrazol-1-yl)benzoate?
[2-oxo-2-(4-propan-2-ylphenyl)ethyl] 3-(tetrazol-1-yl)benzoate has a molecular weight of 350.38 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-propan-2-ylphenyl)ethyl] 3-(tetrazol-1-yl)benzoate is sourced from PubChem (CID 41195211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).