2-(4-methoxyphenoxy)ethyl 4-(tetrazol-1-yl)benzoate

C17H16N4O4 — CID 4882157

IUPAC2-(4-methoxyphenoxy)ethyl 4-(tetrazol-1-yl)benzoate
SMILESCOc1ccc(OCCOC(=O)c2ccc(-n3cnnn3)cc2)cc1
InChIInChI=1S/C17H16N4O4/c1-23-15-6-8-16(9-7-15)24-10-11-25-17(22)13-2-4-14(5-3-13)21-12-18-19-20-21/h2-9,12H,10-11H2,1H3
InChIKeyKYZWCDZDYKUNGR-UHFFFAOYSA-N
MW340.34 g/mol
LogP1.91
Rot. Bonds7

About 2-(4-methoxyphenoxy)ethyl 4-(tetrazol-1-yl)benzoate

2-(4-methoxyphenoxy)ethyl 4-(tetrazol-1-yl)benzoate (PubChem CID 4882157) has the molecular formula C17H16N4O4 and a molecular weight of 340.34 g/mol. Its IUPAC name is 2-(4-methoxyphenoxy)ethyl 4-(tetrazol-1-yl)benzoate.

Molecular Properties

Compound Name2-(4-methoxyphenoxy)ethyl 4-(tetrazol-1-yl)benzoate
PubChem CID4882157
Molecular FormulaC17H16N4O4
Molecular Weight340.34 g/mol
Exact Mass340.12
IUPAC Name2-(4-methoxyphenoxy)ethyl 4-(tetrazol-1-yl)benzoate
SMILESCOc1ccc(OCCOC(=O)c2ccc(-n3cnnn3)cc2)cc1
InChIInChI=1S/C17H16N4O4/c1-23-15-6-8-16(9-7-15)24-10-11-25-17(22)13-2-4-14(5-3-13)21-12-18-19-20-21/h2-9,12H,10-11H2,1H3
InChIKeyKYZWCDZDYKUNGR-UHFFFAOYSA-N
XLogP1.91
TPSA88.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3-methoxyphenyl)-4-(tetrazol-1-yl)benzamide
CID 764196
N-(4-ethoxyphenyl)-4-(1H-1,2,3,4-tetrazol-1-yl)benzamide
CID 747770
4-(1H-tetraazol-1-yl)phenyl benzoate
CID 856197
4-{5-[2-methoxy-4-(1-propen-1-yl)phenoxy]-1H-tetrazol-1-yl}benzoic acid
CID 1242030
ethyl 4-({[4-(1H-tetrazol-1-yl)phenoxy]acetyl}amino)benzoate
CID 1259832
Methyl 5-[[4-(tetrazol-1-yl)benzoyl]oxymethyl]furan-2-carboxylate
CID 2570777
[2-(2,5-Dimethoxyanilino)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
CID 2571257
3-(1H-tetraazol-1-yl)phenyl 4-methylbenzoate
CID 856194
[2-(4-Ethoxyphenyl)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
CID 8351751
Methyl 4-{2-[3-(1H-1,2,3,4-tetrazol-1-YL)phenoxy]acetamido}benzoate
CID 11405500
4-Tetrazol-1-yl-benzoic acid phenyl ester
CID 646598
Methyl 4-[5-[(2-methoxyphenyl)methylsulfanyl]tetrazol-1-yl]benzoate
CID 661404

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenoxy)ethyl 4-(tetrazol-1-yl)benzoate?
The IUPAC name of 2-(4-methoxyphenoxy)ethyl 4-(tetrazol-1-yl)benzoate (CID 4882157) is 2-(4-methoxyphenoxy)ethyl 4-(tetrazol-1-yl)benzoate.
What is the SMILES notation for 2-(4-methoxyphenoxy)ethyl 4-(tetrazol-1-yl)benzoate?
The canonical SMILES for 2-(4-methoxyphenoxy)ethyl 4-(tetrazol-1-yl)benzoate is COc1ccc(OCCOC(=O)c2ccc(-n3cnnn3)cc2)cc1.
What is the InChIKey of 2-(4-methoxyphenoxy)ethyl 4-(tetrazol-1-yl)benzoate?
The InChIKey is KYZWCDZDYKUNGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O4/c1-23-15-6-8-16(9-7-15)24-10-11-25-17(22)13-2-4-14(5-3-13)21-12-18-19-20-21/h2-9,12H,10-11H2,1H3.
What are the key properties of 2-(4-methoxyphenoxy)ethyl 4-(tetrazol-1-yl)benzoate?
2-(4-methoxyphenoxy)ethyl 4-(tetrazol-1-yl)benzoate has a molecular weight of 340.34 g/mol, XLogP of 1.91, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenoxy)ethyl 4-(tetrazol-1-yl)benzoate is sourced from PubChem (CID 4882157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).