(1-propyltetrazol-5-yl)methyl 4-(4-methoxyphenoxy)butanoate

C16H22N4O4 — CID 55402770

IUPAC(1-propyltetrazol-5-yl)methyl 4-(4-methoxyphenoxy)butanoate
SMILESCCCn1nnnc1COC(=O)CCCOc1ccc(OC)cc1
InChIInChI=1S/C16H22N4O4/c1-3-10-20-15(17-18-19-20)12-24-16(21)5-4-11-23-14-8-6-13(22-2)7-9-14/h6-9H,3-5,10-12H2,1-2H3
InChIKeyBTQSKIYKZGPEHG-UHFFFAOYSA-N
MW334.38 g/mol
LogP1.99
Rot. Bonds10

About (1-propyltetrazol-5-yl)methyl 4-(4-methoxyphenoxy)butanoate

(1-propyltetrazol-5-yl)methyl 4-(4-methoxyphenoxy)butanoate (PubChem CID 55402770) has the molecular formula C16H22N4O4 and a molecular weight of 334.38 g/mol. Its IUPAC name is (1-propyltetrazol-5-yl)methyl 4-(4-methoxyphenoxy)butanoate.

Molecular Properties

Compound Name(1-propyltetrazol-5-yl)methyl 4-(4-methoxyphenoxy)butanoate
PubChem CID55402770
Molecular FormulaC16H22N4O4
Molecular Weight334.38 g/mol
Exact Mass334.16
IUPAC Name(1-propyltetrazol-5-yl)methyl 4-(4-methoxyphenoxy)butanoate
SMILESCCCn1nnnc1COC(=O)CCCOc1ccc(OC)cc1
InChIInChI=1S/C16H22N4O4/c1-3-10-20-15(17-18-19-20)12-24-16(21)5-4-11-23-14-8-6-13(22-2)7-9-14/h6-9H,3-5,10-12H2,1-2H3
InChIKeyBTQSKIYKZGPEHG-UHFFFAOYSA-N
XLogP1.99
TPSA88.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 51.99
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

(1-propyltetrazol-5-yl)methyl 2-phenoxyacetate
CID 55397419
(1-propyltetrazol-5-yl)methyl 2-(4-propan-2-ylphenoxy)acetate
CID 55402641
(1-propyltetrazol-5-yl)methyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 18204568
(1-propyltetrazol-5-yl)methyl 4-butoxy-3-methoxybenzoate
CID 55398660
(1-propyltetrazol-5-yl)methyl 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate
CID 55476826
(1-propyltetrazol-5-yl)methyl 2-(2,6-dimethylphenoxy)acetate
CID 55400541
(1-propyltetrazol-5-yl)methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 55401563
(1-propyltetrazol-5-yl)methyl 3-cyclopentylpropanoate
CID 55397176
(1-butyltetrazol-5-yl)methyl 3-(2,3-dimethoxyphenyl)propanoate
CID 55392997
(1-propyltetrazol-5-yl)methyl 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 55400770
(1-butyltetrazol-5-yl)methyl 7-methoxy-2-methylquinoline-3-carboxylate
CID 18123694
(1-propyltetrazol-5-yl)methyl 2,3-dimethoxybenzoate
CID 9203407

Frequently Asked Questions

What is the IUPAC name of (1-propyltetrazol-5-yl)methyl 4-(4-methoxyphenoxy)butanoate?
The IUPAC name of (1-propyltetrazol-5-yl)methyl 4-(4-methoxyphenoxy)butanoate (CID 55402770) is (1-propyltetrazol-5-yl)methyl 4-(4-methoxyphenoxy)butanoate.
What is the SMILES notation for (1-propyltetrazol-5-yl)methyl 4-(4-methoxyphenoxy)butanoate?
The canonical SMILES for (1-propyltetrazol-5-yl)methyl 4-(4-methoxyphenoxy)butanoate is CCCn1nnnc1COC(=O)CCCOc1ccc(OC)cc1.
What is the InChIKey of (1-propyltetrazol-5-yl)methyl 4-(4-methoxyphenoxy)butanoate?
The InChIKey is BTQSKIYKZGPEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O4/c1-3-10-20-15(17-18-19-20)12-24-16(21)5-4-11-23-14-8-6-13(22-2)7-9-14/h6-9H,3-5,10-12H2,1-2H3.
What are the key properties of (1-propyltetrazol-5-yl)methyl 4-(4-methoxyphenoxy)butanoate?
(1-propyltetrazol-5-yl)methyl 4-(4-methoxyphenoxy)butanoate has a molecular weight of 334.38 g/mol, XLogP of 1.99, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-propyltetrazol-5-yl)methyl 4-(4-methoxyphenoxy)butanoate is sourced from PubChem (CID 55402770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).