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

C31H38FN5O5Si — CID 123734938

IUPACmethyl 3-[[5-[5-[5-(4-fluorophenoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)COc1cc(C)c(-c2ccc(-c3nc(Oc4ccc(F)cc4)n(COCC[Si](C)(C)C)n3)cn2)cn1
InChIInChI=1S/C31H38FN5O5Si/c1-21-16-27(41-19-31(2,3)29(38)39-4)34-18-25(21)26-13-8-22(17-33-26)28-35-30(42-24-11-9-23(32)10-12-24)37(36-28)20-40-14-15-43(5,6)7/h8-13,16-18H,14-15,19-20H2,1-7H3
InChIKeyMQCNDYSYHVMRJL-UHFFFAOYSA-N
MW607.76 g/mol
LogP6.53
Rot. Bonds13

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

methyl 3-[[5-[5-[5-(4-fluorophenoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate (PubChem CID 123734938) has the molecular formula C31H38FN5O5Si and a molecular weight of 607.76 g/mol. Its IUPAC name is methyl 3-[[5-[5-[5-(4-fluorophenoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[[5-[5-[5-(4-fluorophenoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate
PubChem CID123734938
Molecular FormulaC31H38FN5O5Si
Molecular Weight607.76 g/mol
Exact Mass607.26
IUPAC Namemethyl 3-[[5-[5-[5-(4-fluorophenoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)COc1cc(C)c(-c2ccc(-c3nc(Oc4ccc(F)cc4)n(COCC[Si](C)(C)C)n3)cn2)cn1
InChIInChI=1S/C31H38FN5O5Si/c1-21-16-27(41-19-31(2,3)29(38)39-4)34-18-25(21)26-13-8-22(17-33-26)28-35-30(42-24-11-9-23(32)10-12-24)37(36-28)20-40-14-15-43(5,6)7/h8-13,16-18H,14-15,19-20H2,1-7H3
InChIKeyMQCNDYSYHVMRJL-UHFFFAOYSA-N
XLogP6.53
TPSA110.48 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.76
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-[5-[5-(4-fluorophenoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[[5-[5-[5-(4-fluorophenoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate (CID 123734938) is methyl 3-[[5-[5-[5-(4-fluorophenoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[[5-[5-[5-(4-fluorophenoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[[5-[5-[5-(4-fluorophenoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate is COC(=O)C(C)(C)COc1cc(C)c(-c2ccc(-c3nc(Oc4ccc(F)cc4)n(COCC[Si](C)(C)C)n3)cn2)cn1.
What is the InChIKey of methyl 3-[[5-[5-[5-(4-fluorophenoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate?
The InChIKey is MQCNDYSYHVMRJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38FN5O5Si/c1-21-16-27(41-19-31(2,3)29(38)39-4)34-18-25(21)26-13-8-22(17-33-26)28-35-30(42-24-11-9-23(32)10-12-24)37(36-28)20-40-14-15-43(5,6)7/h8-13,16-18H,14-15,19-20H2,1-7H3.
What are the key properties of methyl 3-[[5-[5-[5-(4-fluorophenoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate?
methyl 3-[[5-[5-[5-(4-fluorophenoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate has a molecular weight of 607.76 g/mol, XLogP of 6.53, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-[5-[5-(4-fluorophenoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate is sourced from PubChem (CID 123734938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).