ethyl 3-hexyl-2-(methoxymethyl)-5-phenyl-4-trimethylsilylpyrrole-1-carboxylate

C24H37NO3Si — CID 102081531

IUPACethyl 3-hexyl-2-(methoxymethyl)-5-phenyl-4-trimethylsilylpyrrole-1-carboxylate
SMILESCCCCCCc1c([Si](C)(C)C)c(-c2ccccc2)n(C(=O)OCC)c1COC
InChIInChI=1S/C24H37NO3Si/c1-7-9-10-14-17-20-21(18-27-3)25(24(26)28-8-2)22(23(20)29(4,5)6)19-15-12-11-13-16-19/h11-13,15-16H,7-10,14,17-18H2,1-6H3
InChIKeyWOFPJAILGYFYEM-UHFFFAOYSA-N
MW415.65 g/mol
LogP5.97
Rot. Bonds10

About ethyl 3-hexyl-2-(methoxymethyl)-5-phenyl-4-trimethylsilylpyrrole-1-carboxylate

ethyl 3-hexyl-2-(methoxymethyl)-5-phenyl-4-trimethylsilylpyrrole-1-carboxylate (PubChem CID 102081531) has the molecular formula C24H37NO3Si and a molecular weight of 415.65 g/mol. Its IUPAC name is ethyl 3-hexyl-2-(methoxymethyl)-5-phenyl-4-trimethylsilylpyrrole-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-hexyl-2-(methoxymethyl)-5-phenyl-4-trimethylsilylpyrrole-1-carboxylate
PubChem CID102081531
Molecular FormulaC24H37NO3Si
Molecular Weight415.65 g/mol
Exact Mass415.25
IUPAC Nameethyl 3-hexyl-2-(methoxymethyl)-5-phenyl-4-trimethylsilylpyrrole-1-carboxylate
SMILESCCCCCCc1c([Si](C)(C)C)c(-c2ccccc2)n(C(=O)OCC)c1COC
InChIInChI=1S/C24H37NO3Si/c1-7-9-10-14-17-20-21(18-27-3)25(24(26)28-8-2)22(23(20)29(4,5)6)19-15-12-11-13-16-19/h11-13,15-16H,7-10,14,17-18H2,1-6H3
InChIKeyWOFPJAILGYFYEM-UHFFFAOYSA-N
XLogP5.97
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.65
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3,5-bis(2,3,4-trihexyl-5-phenylpyrrol-1-yl)phenyl]-2,3,4-trihexyl-5-phenylpyrrole
CID 58130483
ethyl 4-pentyl-2-phenylquinoline-3-carboxylate
CID 45141730
ethyl 2-methyl-4-pentylquinoline-3-carboxylate
CID 45141729
ethyl 2-decyl-4-methyl-6-phenylpyrimidine-5-carboxylate
CID 139241116
(3-heptyl-2-methylquinolin-4-yl)oxymethyl acetate
CID 178024760
benzyl 3,5-dimethyl-4-octyl-1H-pyrrole-2-carboxylate
CID 14056635
methyl 2-heptyl-5-phenyl-1,3-oxazole-4-carboxylate
CID 15646209
1,1'-biphenyl;methyl tetradecanoate
CID 175273282
ethyl 7-(methoxymethyl)-8-phenyl-4-propylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate
CID 29264820
1,1'-biphenyl;hexadecane
CID 173308514
carbonic acid;1,2-dioctylbenzene
CID 174715227
carbonic acid;1,2-dihexylbenzene
CID 174444225

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hexyl-2-(methoxymethyl)-5-phenyl-4-trimethylsilylpyrrole-1-carboxylate?
The IUPAC name of ethyl 3-hexyl-2-(methoxymethyl)-5-phenyl-4-trimethylsilylpyrrole-1-carboxylate (CID 102081531) is ethyl 3-hexyl-2-(methoxymethyl)-5-phenyl-4-trimethylsilylpyrrole-1-carboxylate.
What is the SMILES notation for ethyl 3-hexyl-2-(methoxymethyl)-5-phenyl-4-trimethylsilylpyrrole-1-carboxylate?
The canonical SMILES for ethyl 3-hexyl-2-(methoxymethyl)-5-phenyl-4-trimethylsilylpyrrole-1-carboxylate is CCCCCCc1c([Si](C)(C)C)c(-c2ccccc2)n(C(=O)OCC)c1COC.
What is the InChIKey of ethyl 3-hexyl-2-(methoxymethyl)-5-phenyl-4-trimethylsilylpyrrole-1-carboxylate?
The InChIKey is WOFPJAILGYFYEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37NO3Si/c1-7-9-10-14-17-20-21(18-27-3)25(24(26)28-8-2)22(23(20)29(4,5)6)19-15-12-11-13-16-19/h11-13,15-16H,7-10,14,17-18H2,1-6H3.
What are the key properties of ethyl 3-hexyl-2-(methoxymethyl)-5-phenyl-4-trimethylsilylpyrrole-1-carboxylate?
ethyl 3-hexyl-2-(methoxymethyl)-5-phenyl-4-trimethylsilylpyrrole-1-carboxylate has a molecular weight of 415.65 g/mol, XLogP of 5.97, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hexyl-2-(methoxymethyl)-5-phenyl-4-trimethylsilylpyrrole-1-carboxylate is sourced from PubChem (CID 102081531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).