2-[2-[[3-[6-(1-bicyclo[2.2.2]octanyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]methyl]-4-(2,4,4-trimethylpentan-2-yl)phenoxy]dodecanoic acid

C45H64N4O3 — CID 18731181

IUPAC2-[2-[[3-[6-(1-bicyclo[2.2.2]octanyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]methyl]-4-(2,4,4-trimethylpentan-2-yl)phenoxy]dodecanoic acid
SMILESCCCCCCCCCCC(Oc1ccc(C(C)(C)CC(C)(C)C)cc1Cc1cccc(-c2nc3cc(C45CCC(CC4)CC5)[nH]n3n2)c1)C(=O)O
InChIInChI=1S/C45H64N4O3/c1-7-8-9-10-11-12-13-14-18-38(42(50)51)52-37-20-19-36(44(5,6)31-43(2,3)4)29-35(37)28-33-16-15-17-34(27-33)41-46-40-30-39(47-49(40)48-41)45-24-21-32(22-25-45)23-26-45/h15-17,19-20,27,29-30,32,38,47H,7-14,18,21-26,28,31H2,1-6H3,(H,50,51)
InChIKeyGWTHGIPOVUHCMV-UHFFFAOYSA-N
MW709.03 g/mol
LogP11.61
Rot. Bonds18

About 2-[2-[[3-[6-(1-bicyclo[2.2.2]octanyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]methyl]-4-(2,4,4-trimethylpentan-2-yl)phenoxy]dodecanoic acid

2-[2-[[3-[6-(1-bicyclo[2.2.2]octanyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]methyl]-4-(2,4,4-trimethylpentan-2-yl)phenoxy]dodecanoic acid (PubChem CID 18731181) has the molecular formula C45H64N4O3 and a molecular weight of 709.03 g/mol. Its IUPAC name is 2-[2-[[3-[6-(1-bicyclo[2.2.2]octanyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]methyl]-4-(2,4,4-trimethylpentan-2-yl)phenoxy]dodecanoic acid.

Molecular Properties

Compound Name2-[2-[[3-[6-(1-bicyclo[2.2.2]octanyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]methyl]-4-(2,4,4-trimethylpentan-2-yl)phenoxy]dodecanoic acid
PubChem CID18731181
Molecular FormulaC45H64N4O3
Molecular Weight709.03 g/mol
Exact Mass708.50
IUPAC Name2-[2-[[3-[6-(1-bicyclo[2.2.2]octanyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]methyl]-4-(2,4,4-trimethylpentan-2-yl)phenoxy]dodecanoic acid
SMILESCCCCCCCCCCC(Oc1ccc(C(C)(C)CC(C)(C)C)cc1Cc1cccc(-c2nc3cc(C45CCC(CC4)CC5)[nH]n3n2)c1)C(=O)O
InChIInChI=1S/C45H64N4O3/c1-7-8-9-10-11-12-13-14-18-38(42(50)51)52-37-20-19-36(44(5,6)31-43(2,3)4)29-35(37)28-33-16-15-17-34(27-33)41-46-40-30-39(47-49(40)48-41)45-24-21-32(22-25-45)23-26-45/h15-17,19-20,27,29-30,32,38,47H,7-14,18,21-26,28,31H2,1-6H3,(H,50,51)
InChIKeyGWTHGIPOVUHCMV-UHFFFAOYSA-N
XLogP11.61
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.03
LogP ≤ 511.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2-[[3-[6-(1-bicyclo[2.2.2]octanyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]methyl]-4-(2,4,4-trimethylpentan-2-yl)phenoxy]dodecanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-[6-(1-bicyclo[2.2.2]octanyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]methyl]-4-(2,4,4-trimethylpentan-2-yl)phenoxy]dodecanoic acid?
The IUPAC name of 2-[2-[[3-[6-(1-bicyclo[2.2.2]octanyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]methyl]-4-(2,4,4-trimethylpentan-2-yl)phenoxy]dodecanoic acid (CID 18731181) is 2-[2-[[3-[6-(1-bicyclo[2.2.2]octanyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]methyl]-4-(2,4,4-trimethylpentan-2-yl)phenoxy]dodecanoic acid.
What is the SMILES notation for 2-[2-[[3-[6-(1-bicyclo[2.2.2]octanyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]methyl]-4-(2,4,4-trimethylpentan-2-yl)phenoxy]dodecanoic acid?
The canonical SMILES for 2-[2-[[3-[6-(1-bicyclo[2.2.2]octanyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]methyl]-4-(2,4,4-trimethylpentan-2-yl)phenoxy]dodecanoic acid is CCCCCCCCCCC(Oc1ccc(C(C)(C)CC(C)(C)C)cc1Cc1cccc(-c2nc3cc(C45CCC(CC4)CC5)[nH]n3n2)c1)C(=O)O.
What is the InChIKey of 2-[2-[[3-[6-(1-bicyclo[2.2.2]octanyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]methyl]-4-(2,4,4-trimethylpentan-2-yl)phenoxy]dodecanoic acid?
The InChIKey is GWTHGIPOVUHCMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H64N4O3/c1-7-8-9-10-11-12-13-14-18-38(42(50)51)52-37-20-19-36(44(5,6)31-43(2,3)4)29-35(37)28-33-16-15-17-34(27-33)41-46-40-30-39(47-49(40)48-41)45-24-21-32(22-25-45)23-26-45/h15-17,19-20,27,29-30,32,38,47H,7-14,18,21-26,28,31H2,1-6H3,(H,50,51).
What are the key properties of 2-[2-[[3-[6-(1-bicyclo[2.2.2]octanyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]methyl]-4-(2,4,4-trimethylpentan-2-yl)phenoxy]dodecanoic acid?
2-[2-[[3-[6-(1-bicyclo[2.2.2]octanyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]methyl]-4-(2,4,4-trimethylpentan-2-yl)phenoxy]dodecanoic acid has a molecular weight of 709.03 g/mol, XLogP of 11.61, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-[6-(1-bicyclo[2.2.2]octanyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]methyl]-4-(2,4,4-trimethylpentan-2-yl)phenoxy]dodecanoic acid is sourced from PubChem (CID 18731181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).