benzyl 4-bromo-2-but-3-enyl-3-(2-trimethylsilylethoxymethoxy)benzoate

C24H31BrO4Si — CID 140821441

IUPACbenzyl 4-bromo-2-but-3-enyl-3-(2-trimethylsilylethoxymethoxy)benzoate
SMILESC=CCCc1c(C(=O)OCc2ccccc2)ccc(Br)c1OCOCC[Si](C)(C)C
InChIInChI=1S/C24H31BrO4Si/c1-5-6-12-20-21(24(26)28-17-19-10-8-7-9-11-19)13-14-22(25)23(20)29-18-27-15-16-30(2,3)4/h5,7-11,13-14H,1,6,12,15-18H2,2-4H3
InChIKeyLKBXGAJHLHASMN-UHFFFAOYSA-N
MW491.50 g/mol
LogP6.62
Rot. Bonds12

About benzyl 4-bromo-2-but-3-enyl-3-(2-trimethylsilylethoxymethoxy)benzoate

benzyl 4-bromo-2-but-3-enyl-3-(2-trimethylsilylethoxymethoxy)benzoate (PubChem CID 140821441) has the molecular formula C24H31BrO4Si and a molecular weight of 491.50 g/mol. Its IUPAC name is benzyl 4-bromo-2-but-3-enyl-3-(2-trimethylsilylethoxymethoxy)benzoate.

Molecular Properties

Compound Namebenzyl 4-bromo-2-but-3-enyl-3-(2-trimethylsilylethoxymethoxy)benzoate
PubChem CID140821441
Molecular FormulaC24H31BrO4Si
Molecular Weight491.50 g/mol
Exact Mass490.12
IUPAC Namebenzyl 4-bromo-2-but-3-enyl-3-(2-trimethylsilylethoxymethoxy)benzoate
SMILESC=CCCc1c(C(=O)OCc2ccccc2)ccc(Br)c1OCOCC[Si](C)(C)C
InChIInChI=1S/C24H31BrO4Si/c1-5-6-12-20-21(24(26)28-17-19-10-8-7-9-11-19)13-14-22(25)23(20)29-18-27-15-16-30(2,3)4/h5,7-11,13-14H,1,6,12,15-18H2,2-4H3
InChIKeyLKBXGAJHLHASMN-UHFFFAOYSA-N
XLogP6.62
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.50
LogP ≤ 56.62
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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze benzyl 4-bromo-2-but-3-enyl-3-(2-trimethylsilylethoxymethoxy)benzoate with MolForge

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

Launch Full Analysis

Related Compounds

[(2R,3R,4R,5S,6S)-6-methyl-5-phenylmethoxy-2-prop-2-enoxy-4-(2-trimethylsilylethoxymethoxy)oxan-3-yl] benzoate
CID 14541676
trimethyl-[2-(phenylmethoxymethoxy)ethyl]silane
CID 15148810
benzyl 4-iodonaphthalene-1-carboxylate
CID 138644772
methyl 4-bromo-2-(2-trimethylsilylethoxymethyl)indazole-7-carboxylate
CID 166173802
methyl 8-bromo-4-(2-trimethylsilylethoxymethoxy)naphthalene-2-carboxylate
CID 21023517
dibenzyl 4-bromobenzene-1,2-dicarboxylate
CID 23134371
benzyl 4-bromo-2-methylbenzoate
CID 22568915
benzyl 2-bromo-5-iodobenzoate
CID 59166567
benzyl 2-ethenyl-4-methylbenzoate
CID 172649011
benzyl 4-bromo-2-(2-methoxyethoxy)benzoate
CID 162393059
2-O-benzyl 1-O-ethyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate
CID 142686765
benzyl 2-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate
CID 140929543

Frequently Asked Questions

What is the IUPAC name of benzyl 4-bromo-2-but-3-enyl-3-(2-trimethylsilylethoxymethoxy)benzoate?
The IUPAC name of benzyl 4-bromo-2-but-3-enyl-3-(2-trimethylsilylethoxymethoxy)benzoate (CID 140821441) is benzyl 4-bromo-2-but-3-enyl-3-(2-trimethylsilylethoxymethoxy)benzoate.
What is the SMILES notation for benzyl 4-bromo-2-but-3-enyl-3-(2-trimethylsilylethoxymethoxy)benzoate?
The canonical SMILES for benzyl 4-bromo-2-but-3-enyl-3-(2-trimethylsilylethoxymethoxy)benzoate is C=CCCc1c(C(=O)OCc2ccccc2)ccc(Br)c1OCOCC[Si](C)(C)C.
What is the InChIKey of benzyl 4-bromo-2-but-3-enyl-3-(2-trimethylsilylethoxymethoxy)benzoate?
The InChIKey is LKBXGAJHLHASMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31BrO4Si/c1-5-6-12-20-21(24(26)28-17-19-10-8-7-9-11-19)13-14-22(25)23(20)29-18-27-15-16-30(2,3)4/h5,7-11,13-14H,1,6,12,15-18H2,2-4H3.
What are the key properties of benzyl 4-bromo-2-but-3-enyl-3-(2-trimethylsilylethoxymethoxy)benzoate?
benzyl 4-bromo-2-but-3-enyl-3-(2-trimethylsilylethoxymethoxy)benzoate has a molecular weight of 491.50 g/mol, XLogP of 6.62, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-bromo-2-but-3-enyl-3-(2-trimethylsilylethoxymethoxy)benzoate is sourced from PubChem (CID 140821441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).