2-[3-tert-butyl-5-[[1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carbonyl]amino]phenoxy]acetic acid

C24H28N4O6 — CID 169248247

IUPAC2-[3-tert-butyl-5-[[1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carbonyl]amino]phenoxy]acetic acid
SMILESCOc1ccc(OC)c(-n2nnc(C(=O)Nc3cc(OCC(=O)O)cc(C(C)(C)C)c3)c2C)c1
InChIInChI=1S/C24H28N4O6/c1-14-22(26-27-28(14)19-12-17(32-5)7-8-20(19)33-6)23(31)25-16-9-15(24(2,3)4)10-18(11-16)34-13-21(29)30/h7-12H,13H2,1-6H3,(H,25,31)(H,29,30)
InChIKeyXESDSZQEWGBNIK-UHFFFAOYSA-N
MW468.51 g/mol
LogP3.61
Rot. Bonds8

About 2-[3-tert-butyl-5-[[1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carbonyl]amino]phenoxy]acetic acid

2-[3-tert-butyl-5-[[1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carbonyl]amino]phenoxy]acetic acid (PubChem CID 169248247) has the molecular formula C24H28N4O6 and a molecular weight of 468.51 g/mol. Its IUPAC name is 2-[3-tert-butyl-5-[[1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carbonyl]amino]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-tert-butyl-5-[[1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carbonyl]amino]phenoxy]acetic acid
PubChem CID169248247
Molecular FormulaC24H28N4O6
Molecular Weight468.51 g/mol
Exact Mass468.20
IUPAC Name2-[3-tert-butyl-5-[[1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carbonyl]amino]phenoxy]acetic acid
SMILESCOc1ccc(OC)c(-n2nnc(C(=O)Nc3cc(OCC(=O)O)cc(C(C)(C)C)c3)c2C)c1
InChIInChI=1S/C24H28N4O6/c1-14-22(26-27-28(14)19-12-17(32-5)7-8-20(19)33-6)23(31)25-16-9-15(24(2,3)4)10-18(11-16)34-13-21(29)30/h7-12H,13H2,1-6H3,(H,25,31)(H,29,30)
InChIKeyXESDSZQEWGBNIK-UHFFFAOYSA-N
XLogP3.61
TPSA124.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[3-tert-butyl-5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide
CID 169248000
N-[3-tert-butyl-5-(7-iodoheptoxy)phenyl]-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide
CID 169247933
N-[3-tert-butyl-5-(methylamino)phenyl]-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide
CID 169248314
N-(3-tert-butylbenzene-5-id-1-yl)-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide;rhenium
CID 169257289
[4-tert-butyl-2-[[1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carbonyl]amino]phenyl] 1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxylate
CID 169247962
N-[5-tert-butyl-2-(3-methylbutoxy)phenyl]-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide
CID 169247972
N-[5-tert-butyl-2-(4-methylpentan-2-yloxy)phenyl]-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide
CID 177261399
1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide
CID 82198687
N-[5-tert-butyl-2-(3-morpholin-4-ylpropoxy)phenyl]-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide
CID 169248350
N-(3-tert-butylphenyl)-1-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide;ethane
CID 169248286
N-(6,11-dihydro-5H-benzo[b][1]benzazepin-2-yl)-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide
CID 169248299
N-(3-tert-butyl-4-hydroxyphenyl)-1-(2-methoxy-5-methylphenyl)-5-methyltriazole-4-carboxamide
CID 169248124

Frequently Asked Questions

What is the IUPAC name of 2-[3-tert-butyl-5-[[1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carbonyl]amino]phenoxy]acetic acid?
The IUPAC name of 2-[3-tert-butyl-5-[[1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carbonyl]amino]phenoxy]acetic acid (CID 169248247) is 2-[3-tert-butyl-5-[[1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carbonyl]amino]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-tert-butyl-5-[[1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carbonyl]amino]phenoxy]acetic acid?
The canonical SMILES for 2-[3-tert-butyl-5-[[1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carbonyl]amino]phenoxy]acetic acid is COc1ccc(OC)c(-n2nnc(C(=O)Nc3cc(OCC(=O)O)cc(C(C)(C)C)c3)c2C)c1.
What is the InChIKey of 2-[3-tert-butyl-5-[[1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carbonyl]amino]phenoxy]acetic acid?
The InChIKey is XESDSZQEWGBNIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O6/c1-14-22(26-27-28(14)19-12-17(32-5)7-8-20(19)33-6)23(31)25-16-9-15(24(2,3)4)10-18(11-16)34-13-21(29)30/h7-12H,13H2,1-6H3,(H,25,31)(H,29,30).
What are the key properties of 2-[3-tert-butyl-5-[[1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carbonyl]amino]phenoxy]acetic acid?
2-[3-tert-butyl-5-[[1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carbonyl]amino]phenoxy]acetic acid has a molecular weight of 468.51 g/mol, XLogP of 3.61, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-tert-butyl-5-[[1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carbonyl]amino]phenoxy]acetic acid is sourced from PubChem (CID 169248247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).