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

C18H16N4O3 — CID 2535527

IUPAC[2-(4-ethylphenyl)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
SMILESCCc1ccc(C(=O)COC(=O)c2ccc(-n3cnnn3)cc2)cc1
InChIInChI=1S/C18H16N4O3/c1-2-13-3-5-14(6-4-13)17(23)11-25-18(24)15-7-9-16(10-8-15)22-12-19-20-21-22/h3-10,12H,2,11H2,1H3
InChIKeyYPULQVGURNXYHR-UHFFFAOYSA-N
MW336.35 g/mol
LogP2.26
Rot. Bonds6

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

[2-(4-ethylphenyl)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate (PubChem CID 2535527) has the molecular formula C18H16N4O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is [2-(4-ethylphenyl)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate.

Molecular Properties

Compound Name[2-(4-ethylphenyl)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
PubChem CID2535527
Molecular FormulaC18H16N4O3
Molecular Weight336.35 g/mol
Exact Mass336.12
IUPAC Name[2-(4-ethylphenyl)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
SMILESCCc1ccc(C(=O)COC(=O)c2ccc(-n3cnnn3)cc2)cc1
InChIInChI=1S/C18H16N4O3/c1-2-13-3-5-14(6-4-13)17(23)11-25-18(24)15-7-9-16(10-8-15)22-12-19-20-21-22/h3-10,12H,2,11H2,1H3
InChIKeyYPULQVGURNXYHR-UHFFFAOYSA-N
XLogP2.26
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
CID 7500735
[1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate
CID 46795458
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(tetrazol-1-yl)benzoate
CID 8902803
[2-(ethoxycarbonylamino)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
CID 2535658
[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl 4-(tetrazol-1-yl)benzoate
CID 9455557
N-(4-ethylphenyl)-4-(tetrazol-1-yl)benzamide
CID 7465186
(4-propan-2-ylphenyl)methyl 4-(tetrazol-1-yl)benzoate
CID 7500799
[2-(4-ethylphenyl)-2-oxoethyl] 4-methylbenzoate
CID 902784
[2-(4-bromophenyl)-2-oxoethyl] 4-ethylbenzoate
CID 874966
[2-oxo-2-(4-propan-2-ylphenyl)ethyl] 3-(tetrazol-1-yl)benzoate
CID 41195211
methyl 5-[[4-(tetrazol-1-yl)benzoyl]oxymethyl]furan-2-carboxylate
CID 2570777
[2-(4-ethylphenyl)-2-oxoethyl] 4-methoxybenzoate
CID 902766

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethylphenyl)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate?
The IUPAC name of [2-(4-ethylphenyl)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate (CID 2535527) is [2-(4-ethylphenyl)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate.
What is the SMILES notation for [2-(4-ethylphenyl)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate?
The canonical SMILES for [2-(4-ethylphenyl)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate is CCc1ccc(C(=O)COC(=O)c2ccc(-n3cnnn3)cc2)cc1.
What is the InChIKey of [2-(4-ethylphenyl)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate?
The InChIKey is YPULQVGURNXYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3/c1-2-13-3-5-14(6-4-13)17(23)11-25-18(24)15-7-9-16(10-8-15)22-12-19-20-21-22/h3-10,12H,2,11H2,1H3.
What are the key properties of [2-(4-ethylphenyl)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate?
[2-(4-ethylphenyl)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate has a molecular weight of 336.35 g/mol, XLogP of 2.26, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethylphenyl)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate is sourced from PubChem (CID 2535527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).