diethyl 2-[(1S,2R)-1-(4-bromophenyl)-2-(2-trimethylsilylethynyl)hexyl]propanedioate

C24H35BrO4Si — CID 11225682

IUPACdiethyl 2-[(1S,2R)-1-(4-bromophenyl)-2-(2-trimethylsilylethynyl)hexyl]propanedioate
SMILESCCCC[C@@H](C#C[Si](C)(C)C)[C@H](c1ccc(Br)cc1)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C24H35BrO4Si/c1-7-10-11-18(16-17-30(4,5)6)21(19-12-14-20(25)15-13-19)22(23(26)28-8-2)24(27)29-9-3/h12-15,18,21-22H,7-11H2,1-6H3/t18-,21+/m0/s1
InChIKeyFCJJTWSXAICEJZ-GHTZIAJQSA-N
MW495.53 g/mol
LogP5.96
Rot. Bonds10

About diethyl 2-[(1S,2R)-1-(4-bromophenyl)-2-(2-trimethylsilylethynyl)hexyl]propanedioate

diethyl 2-[(1S,2R)-1-(4-bromophenyl)-2-(2-trimethylsilylethynyl)hexyl]propanedioate (PubChem CID 11225682) has the molecular formula C24H35BrO4Si and a molecular weight of 495.53 g/mol. Its IUPAC name is diethyl 2-[(1S,2R)-1-(4-bromophenyl)-2-(2-trimethylsilylethynyl)hexyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(1S,2R)-1-(4-bromophenyl)-2-(2-trimethylsilylethynyl)hexyl]propanedioate
PubChem CID11225682
Molecular FormulaC24H35BrO4Si
Molecular Weight495.53 g/mol
Exact Mass494.15
IUPAC Namediethyl 2-[(1S,2R)-1-(4-bromophenyl)-2-(2-trimethylsilylethynyl)hexyl]propanedioate
SMILESCCCC[C@@H](C#C[Si](C)(C)C)[C@H](c1ccc(Br)cc1)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C24H35BrO4Si/c1-7-10-11-18(16-17-30(4,5)6)21(19-12-14-20(25)15-13-19)22(23(26)28-8-2)24(27)29-9-3/h12-15,18,21-22H,7-11H2,1-6H3/t18-,21+/m0/s1
InChIKeyFCJJTWSXAICEJZ-GHTZIAJQSA-N
XLogP5.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.53
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-2-(4-bromophenyl)-2-hydroxyacetate
CID 94376499
ethyl 2-(4-bromophenyl)-2-isocyanoacetate
CID 139260188
ethyl 2-(4-bromophenyl)butanoate
CID 57082745
ethyl (2S)-2-(4-bromophenyl)-2-fluoroacetate
CID 125041350
tetraethyl (2R,3S)-2,3-bis(4-methoxyphenyl)butane-1,1,4,4-tetracarboxylate
CID 10602909
ethyl 2-(4-bromophenyl)-2-ethoxyacetate
CID 12714669
2-(4-bromophenyl)-3-ethoxy-3-oxopropanoic acid
CID 23372308
diethyl 2-[1-(4-bromophenyl)pentyl]-6-butoxypyridine-3,5-dicarboxylate
CID 57134001
ethyl 2-(4-bromophenyl)-4-methoxybutanoate
CID 143958624
ethyl (2S)-3-(4-bromophenyl)-2-methylpropanoate
CID 129395857
1-bromo-4-[1-(4-bromophenyl)pentyl]benzene
CID 154634126
ethyl 3-[1-(4-bromophenyl)ethylamino]-3-oxopropanoate
CID 68866417

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(1S,2R)-1-(4-bromophenyl)-2-(2-trimethylsilylethynyl)hexyl]propanedioate?
The IUPAC name of diethyl 2-[(1S,2R)-1-(4-bromophenyl)-2-(2-trimethylsilylethynyl)hexyl]propanedioate (CID 11225682) is diethyl 2-[(1S,2R)-1-(4-bromophenyl)-2-(2-trimethylsilylethynyl)hexyl]propanedioate.
What is the SMILES notation for diethyl 2-[(1S,2R)-1-(4-bromophenyl)-2-(2-trimethylsilylethynyl)hexyl]propanedioate?
The canonical SMILES for diethyl 2-[(1S,2R)-1-(4-bromophenyl)-2-(2-trimethylsilylethynyl)hexyl]propanedioate is CCCC[C@@H](C#C[Si](C)(C)C)[C@H](c1ccc(Br)cc1)C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[(1S,2R)-1-(4-bromophenyl)-2-(2-trimethylsilylethynyl)hexyl]propanedioate?
The InChIKey is FCJJTWSXAICEJZ-GHTZIAJQSA-N. The full InChI is InChI=1S/C24H35BrO4Si/c1-7-10-11-18(16-17-30(4,5)6)21(19-12-14-20(25)15-13-19)22(23(26)28-8-2)24(27)29-9-3/h12-15,18,21-22H,7-11H2,1-6H3/t18-,21+/m0/s1.
What are the key properties of diethyl 2-[(1S,2R)-1-(4-bromophenyl)-2-(2-trimethylsilylethynyl)hexyl]propanedioate?
diethyl 2-[(1S,2R)-1-(4-bromophenyl)-2-(2-trimethylsilylethynyl)hexyl]propanedioate has a molecular weight of 495.53 g/mol, XLogP of 5.96, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(1S,2R)-1-(4-bromophenyl)-2-(2-trimethylsilylethynyl)hexyl]propanedioate is sourced from PubChem (CID 11225682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).