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

C19H18N4O5 — CID 2550922

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]ethanone
SMILESCOc1ccc(-c2nnn(CC(=O)c3ccc4c(c3)OCCO4)n2)cc1OC
InChIInChI=1S/C19H18N4O5/c1-25-15-5-4-13(10-17(15)26-2)19-20-22-23(21-19)11-14(24)12-3-6-16-18(9-12)28-8-7-27-16/h3-6,9-10H,7-8,11H2,1-2H3
InChIKeyRXWBBIDDMGYGBJ-UHFFFAOYSA-N
MW382.38 g/mol
LogP2.01
Rot. Bonds6

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

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]ethanone (PubChem CID 2550922) has the molecular formula C19H18N4O5 and a molecular weight of 382.38 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]ethanone
PubChem CID2550922
Molecular FormulaC19H18N4O5
Molecular Weight382.38 g/mol
Exact Mass382.13
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]ethanone
SMILESCOc1ccc(-c2nnn(CC(=O)c3ccc4c(c3)OCCO4)n2)cc1OC
InChIInChI=1S/C19H18N4O5/c1-25-15-5-4-13(10-17(15)26-2)19-20-22-23(21-19)11-14(24)12-3-6-16-18(9-12)28-8-7-27-16/h3-6,9-10H,7-8,11H2,1-2H3
InChIKeyRXWBBIDDMGYGBJ-UHFFFAOYSA-N
XLogP2.01
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.38
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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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
2-[5-(3,4-Diethoxy-phenyl)-tetrazol-2-yl]-1-(2,3-dihydro-benzo[1,4]dioxin-6-yl)-ethanone
CID 650134
3,4-dimethoxy-N'-[3-[5-(4-methylphenyl)tetrazol-2-yl]propanoyl]benzohydrazide
CID 1166653
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 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]ethanone?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]ethanone (CID 2550922) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]ethanone.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]ethanone?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]ethanone is COc1ccc(-c2nnn(CC(=O)c3ccc4c(c3)OCCO4)n2)cc1OC.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]ethanone?
The InChIKey is RXWBBIDDMGYGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O5/c1-25-15-5-4-13(10-17(15)26-2)19-20-22-23(21-19)11-14(24)12-3-6-16-18(9-12)28-8-7-27-16/h3-6,9-10H,7-8,11H2,1-2H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]ethanone?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]ethanone has a molecular weight of 382.38 g/mol, XLogP of 2.01, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]ethanone is sourced from PubChem (CID 2550922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).