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

C20H20N4O4 — CID 646461

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(4-propoxyphenyl)tetrazol-2-yl]ethanone
SMILESCCCOc1ccc(-c2nnn(CC(=O)c3ccc4c(c3)OCCO4)n2)cc1
InChIInChI=1S/C20H20N4O4/c1-2-9-26-16-6-3-14(4-7-16)20-21-23-24(22-20)13-17(25)15-5-8-18-19(12-15)28-11-10-27-18/h3-8,12H,2,9-11,13H2,1H3
InChIKeyHIPKEWDXSAWIOX-UHFFFAOYSA-N
MW380.40 g/mol
LogP2.78
Rot. Bonds7

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

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(4-propoxyphenyl)tetrazol-2-yl]ethanone (PubChem CID 646461) has the molecular formula C20H20N4O4 and a molecular weight of 380.40 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(4-propoxyphenyl)tetrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(4-propoxyphenyl)tetrazol-2-yl]ethanone
PubChem CID646461
Molecular FormulaC20H20N4O4
Molecular Weight380.40 g/mol
Exact Mass380.15
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(4-propoxyphenyl)tetrazol-2-yl]ethanone
SMILESCCCOc1ccc(-c2nnn(CC(=O)c3ccc4c(c3)OCCO4)n2)cc1
InChIInChI=1S/C20H20N4O4/c1-2-9-26-16-6-3-14(4-7-16)20-21-23-24(22-20)13-17(25)15-5-8-18-19(12-15)28-11-10-27-18/h3-8,12H,2,9-11,13H2,1H3
InChIKeyHIPKEWDXSAWIOX-UHFFFAOYSA-N
XLogP2.78
TPSA88.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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
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
2-[5-(2-Fluoro-phenyl)-tetrazol-2-yl]-1-(4-methoxy-phenyl)-ethanone
CID 645312
2-[5-[4-(4-Methoxyphenyl)phenyl]tetrazol-2-yl]-1-phenylethanone
CID 1169419
1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanone
CID 4788481
2-Ethoxy-6-(2-ethyltetrazol-5-yl)xanthen-9-one
CID 10783077

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(4-propoxyphenyl)tetrazol-2-yl]ethanone?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(4-propoxyphenyl)tetrazol-2-yl]ethanone (CID 646461) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(4-propoxyphenyl)tetrazol-2-yl]ethanone.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(4-propoxyphenyl)tetrazol-2-yl]ethanone?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(4-propoxyphenyl)tetrazol-2-yl]ethanone is CCCOc1ccc(-c2nnn(CC(=O)c3ccc4c(c3)OCCO4)n2)cc1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(4-propoxyphenyl)tetrazol-2-yl]ethanone?
The InChIKey is HIPKEWDXSAWIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4/c1-2-9-26-16-6-3-14(4-7-16)20-21-23-24(22-20)13-17(25)15-5-8-18-19(12-15)28-11-10-27-18/h3-8,12H,2,9-11,13H2,1H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(4-propoxyphenyl)tetrazol-2-yl]ethanone?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(4-propoxyphenyl)tetrazol-2-yl]ethanone has a molecular weight of 380.40 g/mol, XLogP of 2.78, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(4-propoxyphenyl)tetrazol-2-yl]ethanone is sourced from PubChem (CID 646461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).