methyl 4-bromo-3-(4-ethoxyphenyl)-1-tri(propan-2-yl)silylpyrrole-2-carboxylate

C23H34BrNO3Si — CID 58773583

IUPACmethyl 4-bromo-3-(4-ethoxyphenyl)-1-tri(propan-2-yl)silylpyrrole-2-carboxylate
SMILESCCOc1ccc(-c2c(Br)cn([Si](C(C)C)(C(C)C)C(C)C)c2C(=O)OC)cc1
InChIInChI=1S/C23H34BrNO3Si/c1-9-28-19-12-10-18(11-13-19)21-20(24)14-25(22(21)23(26)27-8)29(15(2)3,16(4)5)17(6)7/h10-17H,9H2,1-8H3
InChIKeyLDYSXHWMIHVTHV-UHFFFAOYSA-N
MW480.52 g/mol
LogP7.13
Rot. Bonds8

About methyl 4-bromo-3-(4-ethoxyphenyl)-1-tri(propan-2-yl)silylpyrrole-2-carboxylate

methyl 4-bromo-3-(4-ethoxyphenyl)-1-tri(propan-2-yl)silylpyrrole-2-carboxylate (PubChem CID 58773583) has the molecular formula C23H34BrNO3Si and a molecular weight of 480.52 g/mol. Its IUPAC name is methyl 4-bromo-3-(4-ethoxyphenyl)-1-tri(propan-2-yl)silylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-bromo-3-(4-ethoxyphenyl)-1-tri(propan-2-yl)silylpyrrole-2-carboxylate
PubChem CID58773583
Molecular FormulaC23H34BrNO3Si
Molecular Weight480.52 g/mol
Exact Mass479.15
IUPAC Namemethyl 4-bromo-3-(4-ethoxyphenyl)-1-tri(propan-2-yl)silylpyrrole-2-carboxylate
SMILESCCOc1ccc(-c2c(Br)cn([Si](C(C)C)(C(C)C)C(C)C)c2C(=O)OC)cc1
InChIInChI=1S/C23H34BrNO3Si/c1-9-28-19-12-10-18(11-13-19)21-20(24)14-25(22(21)23(26)27-8)29(15(2)3,16(4)5)17(6)7/h10-17H,9H2,1-8H3
InChIKeyLDYSXHWMIHVTHV-UHFFFAOYSA-N
XLogP7.13
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.52
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-3-(4-ethoxyphenyl)-1-tri(propan-2-yl)silylpyrrole-2-carboxylate?
The IUPAC name of methyl 4-bromo-3-(4-ethoxyphenyl)-1-tri(propan-2-yl)silylpyrrole-2-carboxylate (CID 58773583) is methyl 4-bromo-3-(4-ethoxyphenyl)-1-tri(propan-2-yl)silylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-bromo-3-(4-ethoxyphenyl)-1-tri(propan-2-yl)silylpyrrole-2-carboxylate?
The canonical SMILES for methyl 4-bromo-3-(4-ethoxyphenyl)-1-tri(propan-2-yl)silylpyrrole-2-carboxylate is CCOc1ccc(-c2c(Br)cn([Si](C(C)C)(C(C)C)C(C)C)c2C(=O)OC)cc1.
What is the InChIKey of methyl 4-bromo-3-(4-ethoxyphenyl)-1-tri(propan-2-yl)silylpyrrole-2-carboxylate?
The InChIKey is LDYSXHWMIHVTHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34BrNO3Si/c1-9-28-19-12-10-18(11-13-19)21-20(24)14-25(22(21)23(26)27-8)29(15(2)3,16(4)5)17(6)7/h10-17H,9H2,1-8H3.
What are the key properties of methyl 4-bromo-3-(4-ethoxyphenyl)-1-tri(propan-2-yl)silylpyrrole-2-carboxylate?
methyl 4-bromo-3-(4-ethoxyphenyl)-1-tri(propan-2-yl)silylpyrrole-2-carboxylate has a molecular weight of 480.52 g/mol, XLogP of 7.13, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-3-(4-ethoxyphenyl)-1-tri(propan-2-yl)silylpyrrole-2-carboxylate is sourced from PubChem (CID 58773583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).