methyl 2-[4-[5-[4-[5-ethoxy-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]cyclohex-3-en-1-yl]acetate

C30H40N4O4Si — CID 123284278

IUPACmethyl 2-[4-[5-[4-[5-ethoxy-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]cyclohex-3-en-1-yl]acetate
SMILESCCOc1nc(-c2ccc(-c3ccc(C4=CCC(CC(=O)OC)CC4)nc3)cc2)nn1COCC[Si](C)(C)C
InChIInChI=1S/C30H40N4O4Si/c1-6-38-30-32-29(33-34(30)21-37-17-18-39(3,4)5)25-13-11-23(12-14-25)26-15-16-27(31-20-26)24-9-7-22(8-10-24)19-28(35)36-2/h9,11-16,20,22H,6-8,10,17-19,21H2,1-5H3
InChIKeyDUNNQOSGGLJMTJ-UHFFFAOYSA-N
MW548.76 g/mol
LogP6.46
Rot. Bonds12

About methyl 2-[4-[5-[4-[5-ethoxy-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]cyclohex-3-en-1-yl]acetate

methyl 2-[4-[5-[4-[5-ethoxy-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]cyclohex-3-en-1-yl]acetate (PubChem CID 123284278) has the molecular formula C30H40N4O4Si and a molecular weight of 548.76 g/mol. Its IUPAC name is methyl 2-[4-[5-[4-[5-ethoxy-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]cyclohex-3-en-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[5-[4-[5-ethoxy-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]cyclohex-3-en-1-yl]acetate
PubChem CID123284278
Molecular FormulaC30H40N4O4Si
Molecular Weight548.76 g/mol
Exact Mass548.28
IUPAC Namemethyl 2-[4-[5-[4-[5-ethoxy-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]cyclohex-3-en-1-yl]acetate
SMILESCCOc1nc(-c2ccc(-c3ccc(C4=CCC(CC(=O)OC)CC4)nc3)cc2)nn1COCC[Si](C)(C)C
InChIInChI=1S/C30H40N4O4Si/c1-6-38-30-32-29(33-34(30)21-37-17-18-39(3,4)5)25-13-11-23(12-14-25)26-15-16-27(31-20-26)24-9-7-22(8-10-24)19-28(35)36-2/h9,11-16,20,22H,6-8,10,17-19,21H2,1-5H3
InChIKeyDUNNQOSGGLJMTJ-UHFFFAOYSA-N
XLogP6.46
TPSA88.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.76
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[4-[5-[4-[5-ethoxy-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]cyclohex-3-en-1-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[5-[4-[5-ethoxy-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]cyclohex-3-en-1-yl]acetate?
The IUPAC name of methyl 2-[4-[5-[4-[5-ethoxy-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]cyclohex-3-en-1-yl]acetate (CID 123284278) is methyl 2-[4-[5-[4-[5-ethoxy-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]cyclohex-3-en-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[5-[4-[5-ethoxy-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]cyclohex-3-en-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[5-[4-[5-ethoxy-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]cyclohex-3-en-1-yl]acetate is CCOc1nc(-c2ccc(-c3ccc(C4=CCC(CC(=O)OC)CC4)nc3)cc2)nn1COCC[Si](C)(C)C.
What is the InChIKey of methyl 2-[4-[5-[4-[5-ethoxy-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]cyclohex-3-en-1-yl]acetate?
The InChIKey is DUNNQOSGGLJMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4O4Si/c1-6-38-30-32-29(33-34(30)21-37-17-18-39(3,4)5)25-13-11-23(12-14-25)26-15-16-27(31-20-26)24-9-7-22(8-10-24)19-28(35)36-2/h9,11-16,20,22H,6-8,10,17-19,21H2,1-5H3.
What are the key properties of methyl 2-[4-[5-[4-[5-ethoxy-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]cyclohex-3-en-1-yl]acetate?
methyl 2-[4-[5-[4-[5-ethoxy-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]cyclohex-3-en-1-yl]acetate has a molecular weight of 548.76 g/mol, XLogP of 6.46, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[5-[4-[5-ethoxy-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]cyclohex-3-en-1-yl]acetate is sourced from PubChem (CID 123284278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).