ethyl 5-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate

C21H21N3O6 — CID 155422633

IUPACethyl 5-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1Oc1ccc2c(c1)OCCO2
InChIInChI=1S/C21H21N3O6/c1-3-27-21(25)19-20(30-16-8-9-17-18(12-16)29-11-10-28-17)24(23-22-19)13-14-4-6-15(26-2)7-5-14/h4-9,12H,3,10-11,13H2,1-2H3
InChIKeyYQZZVPVSHPRTBZ-UHFFFAOYSA-N
MW411.41 g/mol
LogP3.08
Rot. Bonds7

About ethyl 5-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate

ethyl 5-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate (PubChem CID 155422633) has the molecular formula C21H21N3O6 and a molecular weight of 411.41 g/mol. Its IUPAC name is ethyl 5-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
PubChem CID155422633
Molecular FormulaC21H21N3O6
Molecular Weight411.41 g/mol
Exact Mass411.14
IUPAC Nameethyl 5-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1Oc1ccc2c(c1)OCCO2
InChIInChI=1S/C21H21N3O6/c1-3-27-21(25)19-20(30-16-8-9-17-18(12-16)29-11-10-28-17)24(23-22-19)13-14-4-6-15(26-2)7-5-14/h4-9,12H,3,10-11,13H2,1-2H3
InChIKeyYQZZVPVSHPRTBZ-UHFFFAOYSA-N
XLogP3.08
TPSA93.93 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 5-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate with MolForge

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Related Compounds

ethyl 5-[6-(difluoromethoxy)naphthalen-2-yl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 155422645
ethyl 1-[(4-methoxyphenyl)methyl]-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]triazole-4-carboxylate
CID 156755941
ethyl 1-[(4-methoxyphenyl)methyl]-5-(6-nitro-1,3-benzodioxole-5-carbonyl)triazole-4-carboxylate
CID 18697796
ethyl 5-[4-(4-fluorophenyl)cyclohexyl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 155422609
ethyl 5-[1-(3,4-dichlorophenyl)piperidin-4-yl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 155422721
3,4-difluorophenol;5-(3,4-difluorophenoxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;4-(3,4-difluorophenoxy)-1H-triazole-5-carboxylic acid;ethyl 5-(3,4-difluorophenoxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 160888205
ethyl 5-(3,4-dimethoxybenzoyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 22222617
ethyl 5-[4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]cyclohexyl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 162009726
ethyl 5-(chloromethyl)-1-[(3-methoxyphenyl)methyl]triazole-4-carboxylate
CID 103109114
ethyl 1-[(4-methoxyphenyl)methyl]-5-[3-[4-(trifluoromethoxy)phenyl]cyclopentyl]oxytriazole-4-carboxylate
CID 155422689
ethyl 1-[(4-methoxyphenyl)methyl]-5-[[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]methoxy]triazole-4-carboxylate
CID 155422748
diethyl 1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]triazole-4,5-dicarboxylate
CID 20852227

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate?
The IUPAC name of ethyl 5-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate (CID 155422633) is ethyl 5-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate is CCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1Oc1ccc2c(c1)OCCO2.
What is the InChIKey of ethyl 5-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate?
The InChIKey is YQZZVPVSHPRTBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O6/c1-3-27-21(25)19-20(30-16-8-9-17-18(12-16)29-11-10-28-17)24(23-22-19)13-14-4-6-15(26-2)7-5-14/h4-9,12H,3,10-11,13H2,1-2H3.
What are the key properties of ethyl 5-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate?
ethyl 5-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate has a molecular weight of 411.41 g/mol, XLogP of 3.08, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate is sourced from PubChem (CID 155422633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).