3-[4-(bromomethyl)phenyl]propoxy-tert-butyl-diphenylsilane;3-(4-bromophenyl)propanoic acid

C35H40Br2O3Si — CID 162181674

IUPAC3-[4-(bromomethyl)phenyl]propoxy-tert-butyl-diphenylsilane;3-(4-bromophenyl)propanoic acid
SMILESCC(C)(C)[Si](OCCCc1ccc(CBr)cc1)(c1ccccc1)c1ccccc1.O=C(O)CCc1ccc(Br)cc1
InChIInChI=1S/C26H31BrOSi.C9H9BrO2/c1-26(2,3)29(24-12-6-4-7-13-24,25-14-8-5-9-15-25)28-20-10-11-22-16-18-23(21-27)19-17-22;10-8-4-1-7(2-5-8)3-6-9(11)12/h4-9,12-19H,10-11,20-21H2,1-3H3;1-2,4-5H,3,6H2,(H,11,12)
InChIKeyZPCLOVVBFYHQGO-UHFFFAOYSA-N
MW696.60 g/mol
LogP8.56
Rot. Bonds11

About 3-[4-(bromomethyl)phenyl]propoxy-tert-butyl-diphenylsilane;3-(4-bromophenyl)propanoic acid

3-[4-(bromomethyl)phenyl]propoxy-tert-butyl-diphenylsilane;3-(4-bromophenyl)propanoic acid (PubChem CID 162181674) has the molecular formula C35H40Br2O3Si and a molecular weight of 696.60 g/mol. Its IUPAC name is 3-[4-(bromomethyl)phenyl]propoxy-tert-butyl-diphenylsilane;3-(4-bromophenyl)propanoic acid.

Molecular Properties

Compound Name3-[4-(bromomethyl)phenyl]propoxy-tert-butyl-diphenylsilane;3-(4-bromophenyl)propanoic acid
PubChem CID162181674
Molecular FormulaC35H40Br2O3Si
Molecular Weight696.60 g/mol
Exact Mass694.11
IUPAC Name3-[4-(bromomethyl)phenyl]propoxy-tert-butyl-diphenylsilane;3-(4-bromophenyl)propanoic acid
SMILESCC(C)(C)[Si](OCCCc1ccc(CBr)cc1)(c1ccccc1)c1ccccc1.O=C(O)CCc1ccc(Br)cc1
InChIInChI=1S/C26H31BrOSi.C9H9BrO2/c1-26(2,3)29(24-12-6-4-7-13-24,25-14-8-5-9-15-25)28-20-10-11-22-16-18-23(21-27)19-17-22;10-8-4-1-7(2-5-8)3-6-9(11)12/h4-9,12-19H,10-11,20-21H2,1-3H3;1-2,4-5H,3,6H2,(H,11,12)
InChIKeyZPCLOVVBFYHQGO-UHFFFAOYSA-N
XLogP8.56
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.60
LogP ≤ 58.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[4-(bromomethyl)phenyl]propoxy-tert-butyl-diphenylsilane;3-(4-bromophenyl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-(bromomethyl)phenyl]propoxy-tert-butyl-diphenylsilane;3-(4-bromophenyl)propanoic acid?
The IUPAC name of 3-[4-(bromomethyl)phenyl]propoxy-tert-butyl-diphenylsilane;3-(4-bromophenyl)propanoic acid (CID 162181674) is 3-[4-(bromomethyl)phenyl]propoxy-tert-butyl-diphenylsilane;3-(4-bromophenyl)propanoic acid.
What is the SMILES notation for 3-[4-(bromomethyl)phenyl]propoxy-tert-butyl-diphenylsilane;3-(4-bromophenyl)propanoic acid?
The canonical SMILES for 3-[4-(bromomethyl)phenyl]propoxy-tert-butyl-diphenylsilane;3-(4-bromophenyl)propanoic acid is CC(C)(C)[Si](OCCCc1ccc(CBr)cc1)(c1ccccc1)c1ccccc1.O=C(O)CCc1ccc(Br)cc1.
What is the InChIKey of 3-[4-(bromomethyl)phenyl]propoxy-tert-butyl-diphenylsilane;3-(4-bromophenyl)propanoic acid?
The InChIKey is ZPCLOVVBFYHQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31BrOSi.C9H9BrO2/c1-26(2,3)29(24-12-6-4-7-13-24,25-14-8-5-9-15-25)28-20-10-11-22-16-18-23(21-27)19-17-22;10-8-4-1-7(2-5-8)3-6-9(11)12/h4-9,12-19H,10-11,20-21H2,1-3H3;1-2,4-5H,3,6H2,(H,11,12).
What are the key properties of 3-[4-(bromomethyl)phenyl]propoxy-tert-butyl-diphenylsilane;3-(4-bromophenyl)propanoic acid?
3-[4-(bromomethyl)phenyl]propoxy-tert-butyl-diphenylsilane;3-(4-bromophenyl)propanoic acid has a molecular weight of 696.60 g/mol, XLogP of 8.56, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(bromomethyl)phenyl]propoxy-tert-butyl-diphenylsilane;3-(4-bromophenyl)propanoic acid is sourced from PubChem (CID 162181674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).