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

C25H32BrF3N2O6SSi — CID 177474613

IUPACethyl 2-(4-bromoanilino)-3-[3-morpholin-4-yl-5-(trifluoromethylsulfonyloxy)-4-trimethylsilylphenyl]propanoate
SMILESCCOC(=O)C(Cc1cc(OS(=O)(=O)C(F)(F)F)c([Si](C)(C)C)c(N2CCOCC2)c1)Nc1ccc(Br)cc1
InChIInChI=1S/C25H32BrF3N2O6SSi/c1-5-36-24(32)20(30-19-8-6-18(26)7-9-19)14-17-15-21(31-10-12-35-13-11-31)23(39(2,3)4)22(16-17)37-38(33,34)25(27,28)29/h6-9,15-16,20,30H,5,10-14H2,1-4H3
InChIKeyOCZCSIVOXCMUKR-UHFFFAOYSA-N
MW653.59 g/mol
LogP4.65
Rot. Bonds10

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

ethyl 2-(4-bromoanilino)-3-[3-morpholin-4-yl-5-(trifluoromethylsulfonyloxy)-4-trimethylsilylphenyl]propanoate (PubChem CID 177474613) has the molecular formula C25H32BrF3N2O6SSi and a molecular weight of 653.59 g/mol. Its IUPAC name is ethyl 2-(4-bromoanilino)-3-[3-morpholin-4-yl-5-(trifluoromethylsulfonyloxy)-4-trimethylsilylphenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-(4-bromoanilino)-3-[3-morpholin-4-yl-5-(trifluoromethylsulfonyloxy)-4-trimethylsilylphenyl]propanoate
PubChem CID177474613
Molecular FormulaC25H32BrF3N2O6SSi
Molecular Weight653.59 g/mol
Exact Mass652.09
IUPAC Nameethyl 2-(4-bromoanilino)-3-[3-morpholin-4-yl-5-(trifluoromethylsulfonyloxy)-4-trimethylsilylphenyl]propanoate
SMILESCCOC(=O)C(Cc1cc(OS(=O)(=O)C(F)(F)F)c([Si](C)(C)C)c(N2CCOCC2)c1)Nc1ccc(Br)cc1
InChIInChI=1S/C25H32BrF3N2O6SSi/c1-5-36-24(32)20(30-19-8-6-18(26)7-9-19)14-17-15-21(31-10-12-35-13-11-31)23(39(2,3)4)22(16-17)37-38(33,34)25(27,28)29/h6-9,15-16,20,30H,5,10-14H2,1-4H3
InChIKeyOCZCSIVOXCMUKR-UHFFFAOYSA-N
XLogP4.65
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.59
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-morpholin-4-yl-5-(trifluoromethylsulfonyloxy)-4-trimethylsilylphenyl]propanoate?
The IUPAC name of ethyl 2-(4-bromoanilino)-3-[3-morpholin-4-yl-5-(trifluoromethylsulfonyloxy)-4-trimethylsilylphenyl]propanoate (CID 177474613) is ethyl 2-(4-bromoanilino)-3-[3-morpholin-4-yl-5-(trifluoromethylsulfonyloxy)-4-trimethylsilylphenyl]propanoate.
What is the SMILES notation for ethyl 2-(4-bromoanilino)-3-[3-morpholin-4-yl-5-(trifluoromethylsulfonyloxy)-4-trimethylsilylphenyl]propanoate?
The canonical SMILES for ethyl 2-(4-bromoanilino)-3-[3-morpholin-4-yl-5-(trifluoromethylsulfonyloxy)-4-trimethylsilylphenyl]propanoate is CCOC(=O)C(Cc1cc(OS(=O)(=O)C(F)(F)F)c([Si](C)(C)C)c(N2CCOCC2)c1)Nc1ccc(Br)cc1.
What is the InChIKey of ethyl 2-(4-bromoanilino)-3-[3-morpholin-4-yl-5-(trifluoromethylsulfonyloxy)-4-trimethylsilylphenyl]propanoate?
The InChIKey is OCZCSIVOXCMUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32BrF3N2O6SSi/c1-5-36-24(32)20(30-19-8-6-18(26)7-9-19)14-17-15-21(31-10-12-35-13-11-31)23(39(2,3)4)22(16-17)37-38(33,34)25(27,28)29/h6-9,15-16,20,30H,5,10-14H2,1-4H3.
What are the key properties of ethyl 2-(4-bromoanilino)-3-[3-morpholin-4-yl-5-(trifluoromethylsulfonyloxy)-4-trimethylsilylphenyl]propanoate?
ethyl 2-(4-bromoanilino)-3-[3-morpholin-4-yl-5-(trifluoromethylsulfonyloxy)-4-trimethylsilylphenyl]propanoate has a molecular weight of 653.59 g/mol, XLogP of 4.65, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-bromoanilino)-3-[3-morpholin-4-yl-5-(trifluoromethylsulfonyloxy)-4-trimethylsilylphenyl]propanoate is sourced from PubChem (CID 177474613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).