2-[5-(3,4-diethoxyphenyl)tetrazol-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone

C21H22N4O5 — CID 650134

IUPAC2-[5-(3,4-diethoxyphenyl)tetrazol-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
SMILESCCOc1ccc(-c2nnn(CC(=O)c3ccc4c(c3)OCCO4)n2)cc1OCC
InChIInChI=1S/C21H22N4O5/c1-3-27-17-8-6-15(12-19(17)28-4-2)21-22-24-25(23-21)13-16(26)14-5-7-18-20(11-14)30-10-9-29-18/h5-8,11-12H,3-4,9-10,13H2,1-2H3
InChIKeyCEQCMKPUCSJEON-UHFFFAOYSA-N
MW410.43 g/mol
LogP2.79
Rot. Bonds8

About 2-[5-(3,4-diethoxyphenyl)tetrazol-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone

2-[5-(3,4-diethoxyphenyl)tetrazol-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone (PubChem CID 650134) has the molecular formula C21H22N4O5 and a molecular weight of 410.43 g/mol. Its IUPAC name is 2-[5-(3,4-diethoxyphenyl)tetrazol-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone.

Molecular Properties

Compound Name2-[5-(3,4-diethoxyphenyl)tetrazol-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
PubChem CID650134
Molecular FormulaC21H22N4O5
Molecular Weight410.43 g/mol
Exact Mass410.16
IUPAC Name2-[5-(3,4-diethoxyphenyl)tetrazol-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
SMILESCCOc1ccc(-c2nnn(CC(=O)c3ccc4c(c3)OCCO4)n2)cc1OCC
InChIInChI=1S/C21H22N4O5/c1-3-27-17-8-6-15(12-19(17)28-4-2)21-22-24-25(23-21)13-16(26)14-5-7-18-20(11-14)30-10-9-29-18/h5-8,11-12H,3-4,9-10,13H2,1-2H3
InChIKeyCEQCMKPUCSJEON-UHFFFAOYSA-N
XLogP2.79
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[5-(3,4-diethoxyphenyl)tetrazol-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[5-(3-Hydroxy-2-methoxy-phenyl)-tetrazol-2-yl]-propionic acid 2-(4-methoxy-phenyl)-2-oxo-ethyl ester
CID 646365
1-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-[5-(4-ethoxy-phenyl)-tetrazol-2-yl]-ethanone
CID 649736
2-[5-(3,4-Dimethoxy-phenyl)-tetrazol-2-yl]-1-phenyl-ethanone
CID 649972
3,4-Dimethoxy-N'-{3-[5-(4-methylphenyl)-1,2,3,4-tetrazol-2-YL]propanoyl}benzohydrazide
CID 1166653
1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]ethanone
CID 2550922
2-[5-(3,4-dimethoxyphenyl)-2H-tetraazol-2-yl]-N'-(4-methoxybenzoyl)acetohydrazide
CID 1164699
1-(2,5-Dimethoxy-phenyl)-2-[5-(4-ethoxy-phenyl)-tetrazol-2-yl]-ethanone
CID 644397
1-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-[5-(4-propoxy-phenyl)-tetrazol-2-yl]-ethanone
CID 646461
1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanone
CID 4788481
2-(2-Hydroxyethoxy)-6-(2-methyltetrazol-5-yl)xanthen-9-one
CID 10640726
2-Ethoxy-6-(2-ethyltetrazol-5-yl)xanthen-9-one
CID 10783077
2-(2-Hydroxyethoxy)-6-[2-(2-hydroxyethyl)tetrazol-5-yl]xanthen-9-one
CID 10832817

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,4-diethoxyphenyl)tetrazol-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone?
The IUPAC name of 2-[5-(3,4-diethoxyphenyl)tetrazol-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone (CID 650134) is 2-[5-(3,4-diethoxyphenyl)tetrazol-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone.
What is the SMILES notation for 2-[5-(3,4-diethoxyphenyl)tetrazol-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone?
The canonical SMILES for 2-[5-(3,4-diethoxyphenyl)tetrazol-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone is CCOc1ccc(-c2nnn(CC(=O)c3ccc4c(c3)OCCO4)n2)cc1OCC.
What is the InChIKey of 2-[5-(3,4-diethoxyphenyl)tetrazol-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone?
The InChIKey is CEQCMKPUCSJEON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5/c1-3-27-17-8-6-15(12-19(17)28-4-2)21-22-24-25(23-21)13-16(26)14-5-7-18-20(11-14)30-10-9-29-18/h5-8,11-12H,3-4,9-10,13H2,1-2H3.
What are the key properties of 2-[5-(3,4-diethoxyphenyl)tetrazol-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone?
2-[5-(3,4-diethoxyphenyl)tetrazol-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone has a molecular weight of 410.43 g/mol, XLogP of 2.79, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3,4-diethoxyphenyl)tetrazol-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone is sourced from PubChem (CID 650134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).