cyclohexyl 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetate

C17H22N4O4 — CID 655622

IUPACcyclohexyl 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetate
SMILESCOc1ccc(-c2nnn(CC(=O)OC3CCCCC3)n2)cc1OC
InChIInChI=1S/C17H22N4O4/c1-23-14-9-8-12(10-15(14)24-2)17-18-20-21(19-17)11-16(22)25-13-6-4-3-5-7-13/h8-10,13H,3-7,11H2,1-2H3
InChIKeyRVOFYUWFRORELD-UHFFFAOYSA-N
MW346.39 g/mol
LogP2.23
Rot. Bonds6

About cyclohexyl 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetate

cyclohexyl 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetate (PubChem CID 655622) has the molecular formula C17H22N4O4 and a molecular weight of 346.39 g/mol. Its IUPAC name is cyclohexyl 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetate.

Molecular Properties

Compound Namecyclohexyl 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetate
PubChem CID655622
Molecular FormulaC17H22N4O4
Molecular Weight346.39 g/mol
Exact Mass346.16
IUPAC Namecyclohexyl 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetate
SMILESCOc1ccc(-c2nnn(CC(=O)OC3CCCCC3)n2)cc1OC
InChIInChI=1S/C17H22N4O4/c1-23-14-9-8-12(10-15(14)24-2)17-18-20-21(19-17)11-16(22)25-13-6-4-3-5-7-13/h8-10,13H,3-7,11H2,1-2H3
InChIKeyRVOFYUWFRORELD-UHFFFAOYSA-N
XLogP2.23
TPSA88.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl [5-(3,4,5-trimethoxyphenyl)-2H-tetrazol-2-yl]acetate
CID 1504697
[5-(3,4-dimethoxyphenyl)-2H-tetrazol-2-yl]acetonitrile
CID 605082
2-[5-(3,4-Dimethoxy-phenyl)-tetrazol-2-yl]-1-phenyl-ethanone
CID 649972
[5-(4-Benzyloxy-3-methoxy-phenyl)-tetrazol-2-yl]-acetonitrile
CID 650154
2-[5-(4-Butoxy-phenyl)-tetrazol-2-yl]-propionic acid ethyl ester
CID 652147
[5-(3-Methoxy-phenyl)-tetrazol-2-yl]-acetic acid ethyl ester
CID 653651
[5-(4-Ethoxy-3-methoxy-phenyl)-tetrazol-2-yl]-acetonitrile
CID 858910
(5-{4-[(2-methylbenzyl)oxy]phenyl}-2H-tetrazol-2-yl)acetic acid
CID 2225035
3-[5-(4-Ethoxy-3-methoxyphenyl)tetrazol-2-yl]propanenitrile
CID 3184588
2-methoxy-4-[2-[(Z)-octadec-9-enyl]tetrazol-5-yl]phenol
CID 137007155
[(Z,7R)-18-[5-(4-hydroxy-3-methoxyphenyl)tetrazol-2-yl]octadec-9-en-7-yl] 2-phenylacetate
CID 137007157
2-Benzyl-5-(3,4-dimethoxy-phenyl)-2H-tetrazole
CID 842833

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetate?
The IUPAC name of cyclohexyl 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetate (CID 655622) is cyclohexyl 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetate.
What is the SMILES notation for cyclohexyl 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetate?
The canonical SMILES for cyclohexyl 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetate is COc1ccc(-c2nnn(CC(=O)OC3CCCCC3)n2)cc1OC.
What is the InChIKey of cyclohexyl 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetate?
The InChIKey is RVOFYUWFRORELD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4/c1-23-14-9-8-12(10-15(14)24-2)17-18-20-21(19-17)11-16(22)25-13-6-4-3-5-7-13/h8-10,13H,3-7,11H2,1-2H3.
What are the key properties of cyclohexyl 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetate?
cyclohexyl 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetate has a molecular weight of 346.39 g/mol, XLogP of 2.23, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetate is sourced from PubChem (CID 655622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).