10-[2,5-dimethyl-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenoxy]decyl 2-methylbutanoate

C26H40N4O3 — CID 166052271

IUPAC10-[2,5-dimethyl-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenoxy]decyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCCCCCCCCCOc1cc(C)c(/C=N/n2cnnc2)cc1C
InChIInChI=1S/C26H40N4O3/c1-5-21(2)26(31)33-15-13-11-9-7-6-8-10-12-14-32-25-17-22(3)24(16-23(25)4)18-29-30-19-27-28-20-30/h16-21H,5-15H2,1-4H3/b29-18+
InChIKeyUNYSLEPCACADQO-RDRPBHBLSA-N
MW456.63 g/mol
LogP5.87
Rot. Bonds16

About 10-[2,5-dimethyl-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenoxy]decyl 2-methylbutanoate

10-[2,5-dimethyl-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenoxy]decyl 2-methylbutanoate (PubChem CID 166052271) has the molecular formula C26H40N4O3 and a molecular weight of 456.63 g/mol. Its IUPAC name is 10-[2,5-dimethyl-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenoxy]decyl 2-methylbutanoate.

Molecular Properties

Compound Name10-[2,5-dimethyl-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenoxy]decyl 2-methylbutanoate
PubChem CID166052271
Molecular FormulaC26H40N4O3
Molecular Weight456.63 g/mol
Exact Mass456.31
IUPAC Name10-[2,5-dimethyl-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenoxy]decyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCCCCCCCCCOc1cc(C)c(/C=N/n2cnnc2)cc1C
InChIInChI=1S/C26H40N4O3/c1-5-21(2)26(31)33-15-13-11-9-7-6-8-10-12-14-32-25-17-22(3)24(16-23(25)4)18-29-30-19-27-28-20-30/h16-21H,5-15H2,1-4H3/b29-18+
InChIKeyUNYSLEPCACADQO-RDRPBHBLSA-N
XLogP5.87
TPSA78.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.63
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(3,5-dimethylpyrazol-1-yl)ethyl 2-methylbutanoate
CID 134460631
4-[[(2E)-2-(2-amino-1-isocyano-2-oxoethylidene)-5-methyl-4-[4-(2-methylbutanoyloxy)butoxy]-1,3-benzodithiol-7-yl]oxy]butyl 2-methylbutanoate
CID 176804735
(E)-1-[2-(2-methylpropoxy)phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 124605391
[3-hydroxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenyl] 4-heptoxybenzoate
CID 177478269
8-trimethoxysilyloctyl 2-methylbutanoate
CID 140925907
[4-[(E)-1,2,4-triazol-4-yliminomethyl]phenyl] 4-tetradecoxybenzoate
CID 177387714
13-(2-oxochromen-4-yl)oxytridecyl 2-methylbutanoate
CID 171454429
1,4-diheptoxy-2,5-dimethylbenzene
CID 59184182
1-[5-bromo-2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 3823384
[3-methyl-4-[4-[4-(2-methylbutanoyloxy)butoxy]benzoyl]oxyphenyl] 4-[4-(2-methylpropanoyloxy)butoxy]benzoate
CID 129085877
6-[4-(4-methoxyphenyl)phenoxy]hexyl 2-methylbutanoate
CID 22983350
1-[5-chloro-2-[2-(3-methylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 2270840

Frequently Asked Questions

What is the IUPAC name of 10-[2,5-dimethyl-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenoxy]decyl 2-methylbutanoate?
The IUPAC name of 10-[2,5-dimethyl-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenoxy]decyl 2-methylbutanoate (CID 166052271) is 10-[2,5-dimethyl-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenoxy]decyl 2-methylbutanoate.
What is the SMILES notation for 10-[2,5-dimethyl-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenoxy]decyl 2-methylbutanoate?
The canonical SMILES for 10-[2,5-dimethyl-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenoxy]decyl 2-methylbutanoate is CCC(C)C(=O)OCCCCCCCCCCOc1cc(C)c(/C=N/n2cnnc2)cc1C.
What is the InChIKey of 10-[2,5-dimethyl-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenoxy]decyl 2-methylbutanoate?
The InChIKey is UNYSLEPCACADQO-RDRPBHBLSA-N. The full InChI is InChI=1S/C26H40N4O3/c1-5-21(2)26(31)33-15-13-11-9-7-6-8-10-12-14-32-25-17-22(3)24(16-23(25)4)18-29-30-19-27-28-20-30/h16-21H,5-15H2,1-4H3/b29-18+.
What are the key properties of 10-[2,5-dimethyl-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenoxy]decyl 2-methylbutanoate?
10-[2,5-dimethyl-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenoxy]decyl 2-methylbutanoate has a molecular weight of 456.63 g/mol, XLogP of 5.87, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2,5-dimethyl-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenoxy]decyl 2-methylbutanoate is sourced from PubChem (CID 166052271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).