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

C32H37N5O5Si — CID 123178584

IUPACmethyl 3-[[5-[4-[5-(4-cyanophenoxy)-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(C#N)cc4)n(COCC[Si](C)(C)C)n3)cc2)cn1
InChIInChI=1S/C32H37N5O5Si/c1-32(2,30(38)39-3)21-41-28-16-13-26(20-34-28)24-9-11-25(12-10-24)29-35-31(42-27-14-7-23(19-33)8-15-27)37(36-29)22-40-17-18-43(4,5)6/h7-16,20H,17-18,21-22H2,1-6H3
InChIKeyPWZIXAQLVNBJPN-UHFFFAOYSA-N
MW599.76 g/mol
LogP6.56
Rot. Bonds13

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

methyl 3-[[5-[4-[5-(4-cyanophenoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoate (PubChem CID 123178584) has the molecular formula C32H37N5O5Si and a molecular weight of 599.76 g/mol. Its IUPAC name is methyl 3-[[5-[4-[5-(4-cyanophenoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[[5-[4-[5-(4-cyanophenoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoate
PubChem CID123178584
Molecular FormulaC32H37N5O5Si
Molecular Weight599.76 g/mol
Exact Mass599.26
IUPAC Namemethyl 3-[[5-[4-[5-(4-cyanophenoxy)-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(C#N)cc4)n(COCC[Si](C)(C)C)n3)cc2)cn1
InChIInChI=1S/C32H37N5O5Si/c1-32(2,30(38)39-3)21-41-28-16-13-26(20-34-28)24-9-11-25(12-10-24)29-35-31(42-27-14-7-23(19-33)8-15-27)37(36-29)22-40-17-18-43(4,5)6/h7-16,20H,17-18,21-22H2,1-6H3
InChIKeyPWZIXAQLVNBJPN-UHFFFAOYSA-N
XLogP6.56
TPSA121.38 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.76
LogP ≤ 56.56
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-[4-[5-(4-cyanophenoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-[4-[5-(4-cyanophenoxy)-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-(4-cyanophenoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoate (CID 123178584) is methyl 3-[[5-[4-[5-(4-cyanophenoxy)-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-(4-cyanophenoxy)-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-(4-cyanophenoxy)-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(C#N)cc4)n(COCC[Si](C)(C)C)n3)cc2)cn1.
What is the InChIKey of methyl 3-[[5-[4-[5-(4-cyanophenoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoate?
The InChIKey is PWZIXAQLVNBJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N5O5Si/c1-32(2,30(38)39-3)21-41-28-16-13-26(20-34-28)24-9-11-25(12-10-24)29-35-31(42-27-14-7-23(19-33)8-15-27)37(36-29)22-40-17-18-43(4,5)6/h7-16,20H,17-18,21-22H2,1-6H3.
What are the key properties of methyl 3-[[5-[4-[5-(4-cyanophenoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoate?
methyl 3-[[5-[4-[5-(4-cyanophenoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoate has a molecular weight of 599.76 g/mol, XLogP of 6.56, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-[4-[5-(4-cyanophenoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoate is sourced from PubChem (CID 123178584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).