methyl 3-[[5-[4-[5-(2,4-difluorophenoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoate

C31H36F2N4O5Si — CID 123167022

IUPACmethyl 3-[[5-[4-[5-(2,4-difluorophenoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)COc1ccc(-c2ccc(-c3nc(Oc4ccc(F)cc4F)n(COCC[Si](C)(C)C)n3)cc2)cn1
InChIInChI=1S/C31H36F2N4O5Si/c1-31(2,29(38)39-3)19-41-27-14-11-23(18-34-27)21-7-9-22(10-8-21)28-35-30(42-26-13-12-24(32)17-25(26)33)37(36-28)20-40-15-16-43(4,5)6/h7-14,17-18H,15-16,19-20H2,1-6H3
InChIKeySOEHPTZIGXCXMC-UHFFFAOYSA-N
MW610.73 g/mol
LogP6.97
Rot. Bonds13

About methyl 3-[[5-[4-[5-(2,4-difluorophenoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoate

methyl 3-[[5-[4-[5-(2,4-difluorophenoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoate (PubChem CID 123167022) has the molecular formula C31H36F2N4O5Si and a molecular weight of 610.73 g/mol. Its IUPAC name is methyl 3-[[5-[4-[5-(2,4-difluorophenoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[[5-[4-[5-(2,4-difluorophenoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoate
PubChem CID123167022
Molecular FormulaC31H36F2N4O5Si
Molecular Weight610.73 g/mol
Exact Mass610.24
IUPAC Namemethyl 3-[[5-[4-[5-(2,4-difluorophenoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)COc1ccc(-c2ccc(-c3nc(Oc4ccc(F)cc4F)n(COCC[Si](C)(C)C)n3)cc2)cn1
InChIInChI=1S/C31H36F2N4O5Si/c1-31(2,29(38)39-3)19-41-27-14-11-23(18-34-27)21-7-9-22(10-8-21)28-35-30(42-26-13-12-24(32)17-25(26)33)37(36-28)20-40-15-16-43(4,5)6/h7-14,17-18H,15-16,19-20H2,1-6H3
InChIKeySOEHPTZIGXCXMC-UHFFFAOYSA-N
XLogP6.97
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.73
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 3-[[5-[4-[5-(2,4-difluorophenoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US10308636, Example 57
CID 118030554
US10308636, Example 74
CID 123781429
US10308636, Example 109
CID 118030525
US10308636, Example 110
CID 118030585
US10308636, Example 75
CID 123178584
US10308636, Example 77
CID 123407016
US10308636, Example 72
CID 123607257
US10308636, Example 67
CID 123731861
3,3-Dimethyl-1-(4-phenylphenoxy)-1-(1,2,4-triazol-1-yl)-4-[5-(trifluoromethyl)pyridin-2-yl]oxybutan-2-one
CID 15574965
3,3-Dimethyl-1-(4-phenylphenoxy)-1-(1,2,4-triazol-1-yl)-4-[3-(trifluoromethyl)pyridin-2-yl]oxybutan-2-one
CID 15574969
propan-2-yl (Z)-3-[3-[3-pyridin-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 58503865
propan-2-yl (E)-3-[3-[3-pyridin-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 66996698

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-[4-[5-(2,4-difluorophenoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[[5-[4-[5-(2,4-difluorophenoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoate (CID 123167022) is methyl 3-[[5-[4-[5-(2,4-difluorophenoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[[5-[4-[5-(2,4-difluorophenoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[[5-[4-[5-(2,4-difluorophenoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoate is COC(=O)C(C)(C)COc1ccc(-c2ccc(-c3nc(Oc4ccc(F)cc4F)n(COCC[Si](C)(C)C)n3)cc2)cn1.
What is the InChIKey of methyl 3-[[5-[4-[5-(2,4-difluorophenoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoate?
The InChIKey is SOEHPTZIGXCXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F2N4O5Si/c1-31(2,29(38)39-3)19-41-27-14-11-23(18-34-27)21-7-9-22(10-8-21)28-35-30(42-26-13-12-24(32)17-25(26)33)37(36-28)20-40-15-16-43(4,5)6/h7-14,17-18H,15-16,19-20H2,1-6H3.
What are the key properties of methyl 3-[[5-[4-[5-(2,4-difluorophenoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoate?
methyl 3-[[5-[4-[5-(2,4-difluorophenoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoate has a molecular weight of 610.73 g/mol, XLogP of 6.97, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-[4-[5-(2,4-difluorophenoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoate is sourced from PubChem (CID 123167022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).