[2-(4-chloroanilino)-2-oxoethyl] 3-(tetrazol-1-yl)benzoate

C16H12ClN5O3 — CID 41195036

IUPAC[2-(4-chloroanilino)-2-oxoethyl] 3-(tetrazol-1-yl)benzoate
SMILESO=C(COC(=O)c1cccc(-n2cnnn2)c1)Nc1ccc(Cl)cc1
InChIInChI=1S/C16H12ClN5O3/c17-12-4-6-13(7-5-12)19-15(23)9-25-16(24)11-2-1-3-14(8-11)22-10-18-20-21-22/h1-8,10H,9H2,(H,19,23)
InChIKeyXASHLZRFNSBACH-UHFFFAOYSA-N
MW357.76 g/mol
LogP2.11
Rot. Bonds5

About [2-(4-chloroanilino)-2-oxoethyl] 3-(tetrazol-1-yl)benzoate

[2-(4-chloroanilino)-2-oxoethyl] 3-(tetrazol-1-yl)benzoate (PubChem CID 41195036) has the molecular formula C16H12ClN5O3 and a molecular weight of 357.76 g/mol. Its IUPAC name is [2-(4-chloroanilino)-2-oxoethyl] 3-(tetrazol-1-yl)benzoate.

Molecular Properties

Compound Name[2-(4-chloroanilino)-2-oxoethyl] 3-(tetrazol-1-yl)benzoate
PubChem CID41195036
Molecular FormulaC16H12ClN5O3
Molecular Weight357.76 g/mol
Exact Mass357.06
IUPAC Name[2-(4-chloroanilino)-2-oxoethyl] 3-(tetrazol-1-yl)benzoate
SMILESO=C(COC(=O)c1cccc(-n2cnnn2)c1)Nc1ccc(Cl)cc1
InChIInChI=1S/C16H12ClN5O3/c17-12-4-6-13(7-5-12)19-15(23)9-25-16(24)11-2-1-3-14(8-11)22-10-18-20-21-22/h1-8,10H,9H2,(H,19,23)
InChIKeyXASHLZRFNSBACH-UHFFFAOYSA-N
XLogP2.11
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.76
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 3-(tetrazol-1-yl)benzoate
CID 18082117
[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-(tetrazol-1-yl)benzoate
CID 31801651
ethyl 2-[[2-[3-(tetrazol-1-yl)benzoyl]oxyacetyl]amino]benzoate
CID 41195072
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 3-(tetrazol-1-yl)benzoate
CID 42405028
N-(3-chloro-4-fluorophenyl)-2-[3-(tetrazol-1-yl)phenoxy]acetamide
CID 2709063
[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-oxo-2-(4-propan-2-ylphenyl)ethyl] 3-(tetrazol-1-yl)benzoate
CID 41195211
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(tetrazol-1-yl)benzoate
CID 7399552
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 3-(tetrazol-1-yl)benzoate
CID 4804274
2-(2-chlorophenoxy)-N-[3-(tetrazol-1-yl)phenyl]acetamide
CID 8753073
methyl 4-[[3-(tetrazol-1-yl)benzoyl]amino]benzoate
CID 862155

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloroanilino)-2-oxoethyl] 3-(tetrazol-1-yl)benzoate?
The IUPAC name of [2-(4-chloroanilino)-2-oxoethyl] 3-(tetrazol-1-yl)benzoate (CID 41195036) is [2-(4-chloroanilino)-2-oxoethyl] 3-(tetrazol-1-yl)benzoate.
What is the SMILES notation for [2-(4-chloroanilino)-2-oxoethyl] 3-(tetrazol-1-yl)benzoate?
The canonical SMILES for [2-(4-chloroanilino)-2-oxoethyl] 3-(tetrazol-1-yl)benzoate is O=C(COC(=O)c1cccc(-n2cnnn2)c1)Nc1ccc(Cl)cc1.
What is the InChIKey of [2-(4-chloroanilino)-2-oxoethyl] 3-(tetrazol-1-yl)benzoate?
The InChIKey is XASHLZRFNSBACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN5O3/c17-12-4-6-13(7-5-12)19-15(23)9-25-16(24)11-2-1-3-14(8-11)22-10-18-20-21-22/h1-8,10H,9H2,(H,19,23).
What are the key properties of [2-(4-chloroanilino)-2-oxoethyl] 3-(tetrazol-1-yl)benzoate?
[2-(4-chloroanilino)-2-oxoethyl] 3-(tetrazol-1-yl)benzoate has a molecular weight of 357.76 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloroanilino)-2-oxoethyl] 3-(tetrazol-1-yl)benzoate is sourced from PubChem (CID 41195036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).