ethyl 1-[(4-methoxyphenyl)methyl]-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]triazole-4-carboxylate

C25H30BN3O6 — CID 156755941

IUPACethyl 1-[(4-methoxyphenyl)methyl]-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1Oc1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C25H30BN3O6/c1-7-32-23(30)21-22(29(28-27-21)16-17-8-12-19(31-6)13-9-17)33-20-14-10-18(11-15-20)26-34-24(2,3)25(4,5)35-26/h8-15H,7,16H2,1-6H3
InChIKeyBNWNCYQEHHFHFD-UHFFFAOYSA-N
MW479.34 g/mol
LogP3.60
Rot. Bonds8

About ethyl 1-[(4-methoxyphenyl)methyl]-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]triazole-4-carboxylate

ethyl 1-[(4-methoxyphenyl)methyl]-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]triazole-4-carboxylate (PubChem CID 156755941) has the molecular formula C25H30BN3O6 and a molecular weight of 479.34 g/mol. Its IUPAC name is ethyl 1-[(4-methoxyphenyl)methyl]-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(4-methoxyphenyl)methyl]-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]triazole-4-carboxylate
PubChem CID156755941
Molecular FormulaC25H30BN3O6
Molecular Weight479.34 g/mol
Exact Mass479.22
IUPAC Nameethyl 1-[(4-methoxyphenyl)methyl]-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1Oc1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C25H30BN3O6/c1-7-32-23(30)21-22(29(28-27-21)16-17-8-12-19(31-6)13-9-17)33-20-14-10-18(11-15-20)26-34-24(2,3)25(4,5)35-26/h8-15H,7,16H2,1-6H3
InChIKeyBNWNCYQEHHFHFD-UHFFFAOYSA-N
XLogP3.60
TPSA93.93 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.34
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 155422633
ethyl 5-[6-(difluoromethoxy)naphthalen-2-yl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 155422645
ethyl 1-[(4-methoxyphenyl)methyl]-5-[4-(3-piperidin-1-ylphenyl)phenoxy]triazole-4-carboxylate;1-[(4-methoxyphenyl)methyl]-5-[4-(3-piperidin-1-ylphenyl)phenoxy]triazole-4-carboxylic acid;4-[4-(3-piperidin-1-ylphenyl)phenoxy]-1H-triazole-5-carboxylic acid;1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine;2,2,2-trifluoroacetic acid
CID 161158441
ethyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazolo[1,5-a]pyridine-3-carboxylate
CID 170634291
ethyl 5-[4-(4-fluorophenyl)cyclohexyl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 155422609
bromocyclopropane;1-bromo-3-cyclopropyloxybenzene;3-bromophenol;3-cyclopropyloxyphenol;5-(3-cyclopropyloxyphenoxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;4-(3-cyclopropyloxyphenoxy)-1H-triazole-5-carboxylic acid;2-(3-cyclopropyloxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 5-(3-cyclopropyloxyphenoxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;2,2,2-trifluoroacetic acid
CID 160605622
ethyl 1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrazole-4-carboxylate
CID 175986068
4-bromo-1-chloro-2-cyclobutyloxybenzene;5-bromo-2-chlorophenol;4-chloro-3-cyclobutyloxyphenol;4-(4-chloro-3-cyclobutyloxyphenoxy)-1H-triazole-5-carboxylic acid;2-(4-chloro-3-cyclobutyloxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;cyclobutanol;ethyl 5-(4-chloro-3-cyclobutyloxyphenoxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 4-(4-chloro-3-cyclobutyloxyphenoxy)-1H-triazole-5-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 161333754
ethyl 5-[4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]cyclohexyl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 162009726
ethyl 5-(3,4-dimethoxybenzoyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 22222617
ethyl 1-[(4-methoxyphenyl)methyl]-5-[[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]methoxy]triazole-4-carboxylate
CID 155422748
ethyl 5-[1-(3,4-dichlorophenyl)piperidin-4-yl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 155422721

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(4-methoxyphenyl)methyl]-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]triazole-4-carboxylate?
The IUPAC name of ethyl 1-[(4-methoxyphenyl)methyl]-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]triazole-4-carboxylate (CID 156755941) is ethyl 1-[(4-methoxyphenyl)methyl]-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[(4-methoxyphenyl)methyl]-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]triazole-4-carboxylate?
The canonical SMILES for ethyl 1-[(4-methoxyphenyl)methyl]-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]triazole-4-carboxylate is CCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1Oc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of ethyl 1-[(4-methoxyphenyl)methyl]-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]triazole-4-carboxylate?
The InChIKey is BNWNCYQEHHFHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30BN3O6/c1-7-32-23(30)21-22(29(28-27-21)16-17-8-12-19(31-6)13-9-17)33-20-14-10-18(11-15-20)26-34-24(2,3)25(4,5)35-26/h8-15H,7,16H2,1-6H3.
What are the key properties of ethyl 1-[(4-methoxyphenyl)methyl]-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]triazole-4-carboxylate?
ethyl 1-[(4-methoxyphenyl)methyl]-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]triazole-4-carboxylate has a molecular weight of 479.34 g/mol, XLogP of 3.60, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(4-methoxyphenyl)methyl]-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]triazole-4-carboxylate is sourced from PubChem (CID 156755941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).