[1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate

C19H18N4O3 — CID 46795458

IUPAC[1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate
SMILESCCc1ccc(C(=O)C(C)OC(=O)c2ccc(-n3cnnn3)cc2)cc1
InChIInChI=1S/C19H18N4O3/c1-3-14-4-6-15(7-5-14)18(24)13(2)26-19(25)16-8-10-17(11-9-16)23-12-20-21-22-23/h4-13H,3H2,1-2H3
InChIKeyHGCRBBBUWWXHRU-UHFFFAOYSA-N
MW350.38 g/mol
LogP2.65
Rot. Bonds6

About [1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate

[1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate (PubChem CID 46795458) has the molecular formula C19H18N4O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is [1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate.

Molecular Properties

Compound Name[1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate
PubChem CID46795458
Molecular FormulaC19H18N4O3
Molecular Weight350.38 g/mol
Exact Mass350.14
IUPAC Name[1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate
SMILESCCc1ccc(C(=O)C(C)OC(=O)c2ccc(-n3cnnn3)cc2)cc1
InChIInChI=1S/C19H18N4O3/c1-3-14-4-6-15(7-5-14)18(24)13(2)26-19(25)16-8-10-17(11-9-16)23-12-20-21-22-23/h4-13H,3H2,1-2H3
InChIKeyHGCRBBBUWWXHRU-UHFFFAOYSA-N
XLogP2.65
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 ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(4-ethylphenyl)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
CID 2535527
4-O-[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239598
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 4-(tetrazol-1-yl)benzoate
CID 7500751
[(2R)-1-oxo-1-phenylpropan-2-yl] 3-(tetrazol-1-yl)benzoate
CID 30825028
N-(4-ethylphenyl)-4-(tetrazol-1-yl)benzamide
CID 7465186
(4-propan-2-ylphenyl)methyl 4-(tetrazol-1-yl)benzoate
CID 7500799
[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-acetamidobenzoate
CID 7949828
[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate
CID 30388378
[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate
CID 7500770
[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate
CID 8953299
[(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 4-(tetrazol-1-yl)benzoate
CID 8953144
[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate
CID 7752998

Frequently Asked Questions

What is the IUPAC name of [1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate?
The IUPAC name of [1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate (CID 46795458) is [1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate.
What is the SMILES notation for [1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate?
The canonical SMILES for [1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate is CCc1ccc(C(=O)C(C)OC(=O)c2ccc(-n3cnnn3)cc2)cc1.
What is the InChIKey of [1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate?
The InChIKey is HGCRBBBUWWXHRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3/c1-3-14-4-6-15(7-5-14)18(24)13(2)26-19(25)16-8-10-17(11-9-16)23-12-20-21-22-23/h4-13H,3H2,1-2H3.
What are the key properties of [1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate?
[1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate has a molecular weight of 350.38 g/mol, XLogP of 2.65, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate is sourced from PubChem (CID 46795458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).