ethyl 4-[[5-[4-[5-ethoxy-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate

C30H42N4O5Si — CID 123731861

IUPACethyl 4-[[5-[4-[5-ethoxy-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(Oc2ccc(-c3ccc(-c4nc(OCC)n(COCC[Si](C)(C)C)n4)cc3)cn2)CC1
InChIInChI=1S/C30H42N4O5Si/c1-6-37-29(35)24-12-15-26(16-13-24)39-27-17-14-25(20-31-27)22-8-10-23(11-9-22)28-32-30(38-7-2)34(33-28)21-36-18-19-40(3,4)5/h8-11,14,17,20,24,26H,6-7,12-13,15-16,18-19,21H2,1-5H3
InChIKeyQCWWEIFPLZZFSQ-UHFFFAOYSA-N
MW566.78 g/mol
LogP6.22
Rot. Bonds13

About ethyl 4-[[5-[4-[5-ethoxy-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate

ethyl 4-[[5-[4-[5-ethoxy-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate (PubChem CID 123731861) has the molecular formula C30H42N4O5Si and a molecular weight of 566.78 g/mol. Its IUPAC name is ethyl 4-[[5-[4-[5-ethoxy-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[5-[4-[5-ethoxy-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate
PubChem CID123731861
Molecular FormulaC30H42N4O5Si
Molecular Weight566.78 g/mol
Exact Mass566.29
IUPAC Nameethyl 4-[[5-[4-[5-ethoxy-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(Oc2ccc(-c3ccc(-c4nc(OCC)n(COCC[Si](C)(C)C)n4)cc3)cn2)CC1
InChIInChI=1S/C30H42N4O5Si/c1-6-37-29(35)24-12-15-26(16-13-24)39-27-17-14-25(20-31-27)22-8-10-23(11-9-22)28-32-30(38-7-2)34(33-28)21-36-18-19-40(3,4)5/h8-11,14,17,20,24,26H,6-7,12-13,15-16,18-19,21H2,1-5H3
InChIKeyQCWWEIFPLZZFSQ-UHFFFAOYSA-N
XLogP6.22
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.78
LogP ≤ 56.22
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-[4-[5-ethoxy-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[[5-[4-[5-ethoxy-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate (CID 123731861) is ethyl 4-[[5-[4-[5-ethoxy-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[[5-[4-[5-ethoxy-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[[5-[4-[5-ethoxy-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(Oc2ccc(-c3ccc(-c4nc(OCC)n(COCC[Si](C)(C)C)n4)cc3)cn2)CC1.
What is the InChIKey of ethyl 4-[[5-[4-[5-ethoxy-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate?
The InChIKey is QCWWEIFPLZZFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N4O5Si/c1-6-37-29(35)24-12-15-26(16-13-24)39-27-17-14-25(20-31-27)22-8-10-23(11-9-22)28-32-30(38-7-2)34(33-28)21-36-18-19-40(3,4)5/h8-11,14,17,20,24,26H,6-7,12-13,15-16,18-19,21H2,1-5H3.
What are the key properties of ethyl 4-[[5-[4-[5-ethoxy-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate?
ethyl 4-[[5-[4-[5-ethoxy-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate has a molecular weight of 566.78 g/mol, XLogP of 6.22, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-[4-[5-ethoxy-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 123731861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).