ethyl 2-(4-bromoanilino)-3-[3-methoxy-5-(trifluoromethylsulfonyloxy)-4-trimethylsilylphenyl]propanoate

C22H27BrF3NO6SSi — CID 177406098

IUPACethyl 2-(4-bromoanilino)-3-[3-methoxy-5-(trifluoromethylsulfonyloxy)-4-trimethylsilylphenyl]propanoate
SMILESCCOC(=O)C(Cc1cc(OC)c([Si](C)(C)C)c(OS(=O)(=O)C(F)(F)F)c1)Nc1ccc(Br)cc1
InChIInChI=1S/C22H27BrF3NO6SSi/c1-6-32-21(28)17(27-16-9-7-15(23)8-10-16)11-14-12-18(31-2)20(35(3,4)5)19(13-14)33-34(29,30)22(24,25)26/h7-10,12-13,17,27H,6,11H2,1-5H3
InChIKeyRYCTXJIHYFRSBO-UHFFFAOYSA-N
MW598.51 g/mol
LogP4.82
Rot. Bonds10

About ethyl 2-(4-bromoanilino)-3-[3-methoxy-5-(trifluoromethylsulfonyloxy)-4-trimethylsilylphenyl]propanoate

ethyl 2-(4-bromoanilino)-3-[3-methoxy-5-(trifluoromethylsulfonyloxy)-4-trimethylsilylphenyl]propanoate (PubChem CID 177406098) has the molecular formula C22H27BrF3NO6SSi and a molecular weight of 598.51 g/mol. Its IUPAC name is ethyl 2-(4-bromoanilino)-3-[3-methoxy-5-(trifluoromethylsulfonyloxy)-4-trimethylsilylphenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-(4-bromoanilino)-3-[3-methoxy-5-(trifluoromethylsulfonyloxy)-4-trimethylsilylphenyl]propanoate
PubChem CID177406098
Molecular FormulaC22H27BrF3NO6SSi
Molecular Weight598.51 g/mol
Exact Mass597.05
IUPAC Nameethyl 2-(4-bromoanilino)-3-[3-methoxy-5-(trifluoromethylsulfonyloxy)-4-trimethylsilylphenyl]propanoate
SMILESCCOC(=O)C(Cc1cc(OC)c([Si](C)(C)C)c(OS(=O)(=O)C(F)(F)F)c1)Nc1ccc(Br)cc1
InChIInChI=1S/C22H27BrF3NO6SSi/c1-6-32-21(28)17(27-16-9-7-15(23)8-10-16)11-14-12-18(31-2)20(35(3,4)5)19(13-14)33-34(29,30)22(24,25)26/h7-10,12-13,17,27H,6,11H2,1-5H3
InChIKeyRYCTXJIHYFRSBO-UHFFFAOYSA-N
XLogP4.82
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.51
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-bromoanilino)-3-[3-methoxy-5-(trifluoromethylsulfonyloxy)-4-trimethylsilylphenyl]propanoate?
The IUPAC name of ethyl 2-(4-bromoanilino)-3-[3-methoxy-5-(trifluoromethylsulfonyloxy)-4-trimethylsilylphenyl]propanoate (CID 177406098) is ethyl 2-(4-bromoanilino)-3-[3-methoxy-5-(trifluoromethylsulfonyloxy)-4-trimethylsilylphenyl]propanoate.
What is the SMILES notation for ethyl 2-(4-bromoanilino)-3-[3-methoxy-5-(trifluoromethylsulfonyloxy)-4-trimethylsilylphenyl]propanoate?
The canonical SMILES for ethyl 2-(4-bromoanilino)-3-[3-methoxy-5-(trifluoromethylsulfonyloxy)-4-trimethylsilylphenyl]propanoate is CCOC(=O)C(Cc1cc(OC)c([Si](C)(C)C)c(OS(=O)(=O)C(F)(F)F)c1)Nc1ccc(Br)cc1.
What is the InChIKey of ethyl 2-(4-bromoanilino)-3-[3-methoxy-5-(trifluoromethylsulfonyloxy)-4-trimethylsilylphenyl]propanoate?
The InChIKey is RYCTXJIHYFRSBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrF3NO6SSi/c1-6-32-21(28)17(27-16-9-7-15(23)8-10-16)11-14-12-18(31-2)20(35(3,4)5)19(13-14)33-34(29,30)22(24,25)26/h7-10,12-13,17,27H,6,11H2,1-5H3.
What are the key properties of ethyl 2-(4-bromoanilino)-3-[3-methoxy-5-(trifluoromethylsulfonyloxy)-4-trimethylsilylphenyl]propanoate?
ethyl 2-(4-bromoanilino)-3-[3-methoxy-5-(trifluoromethylsulfonyloxy)-4-trimethylsilylphenyl]propanoate has a molecular weight of 598.51 g/mol, XLogP of 4.82, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-bromoanilino)-3-[3-methoxy-5-(trifluoromethylsulfonyloxy)-4-trimethylsilylphenyl]propanoate is sourced from PubChem (CID 177406098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).