ethyl 4-[5-chloro-2-(tritylamino)phenyl]-5,5,5-trifluoro-4-hydroxypent-2-ynoate

C32H25ClF3NO3 — CID 15449182

IUPACethyl 4-[5-chloro-2-(tritylamino)phenyl]-5,5,5-trifluoro-4-hydroxypent-2-ynoate
SMILESCCOC(=O)C#CC(O)(c1cc(Cl)ccc1NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(F)(F)F
InChIInChI=1S/C32H25ClF3NO3/c1-2-40-29(38)20-21-30(39,32(34,35)36)27-22-26(33)18-19-28(27)37-31(23-12-6-3-7-13-23,24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3-19,22,37,39H,2H2,1H3
InChIKeyXWJCTKTVJIBVCL-UHFFFAOYSA-N
MW564.00 g/mol
LogP7.06
Rot. Bonds7

About ethyl 4-[5-chloro-2-(tritylamino)phenyl]-5,5,5-trifluoro-4-hydroxypent-2-ynoate

ethyl 4-[5-chloro-2-(tritylamino)phenyl]-5,5,5-trifluoro-4-hydroxypent-2-ynoate (PubChem CID 15449182) has the molecular formula C32H25ClF3NO3 and a molecular weight of 564.00 g/mol. Its IUPAC name is ethyl 4-[5-chloro-2-(tritylamino)phenyl]-5,5,5-trifluoro-4-hydroxypent-2-ynoate.

Molecular Properties

Compound Nameethyl 4-[5-chloro-2-(tritylamino)phenyl]-5,5,5-trifluoro-4-hydroxypent-2-ynoate
PubChem CID15449182
Molecular FormulaC32H25ClF3NO3
Molecular Weight564.00 g/mol
Exact Mass563.15
IUPAC Nameethyl 4-[5-chloro-2-(tritylamino)phenyl]-5,5,5-trifluoro-4-hydroxypent-2-ynoate
SMILESCCOC(=O)C#CC(O)(c1cc(Cl)ccc1NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(F)(F)F
InChIInChI=1S/C32H25ClF3NO3/c1-2-40-29(38)20-21-30(39,32(34,35)36)27-22-26(33)18-19-28(27)37-31(23-12-6-3-7-13-23,24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3-19,22,37,39H,2H2,1H3
InChIKeyXWJCTKTVJIBVCL-UHFFFAOYSA-N
XLogP7.06
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.00
LogP ≤ 57.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-chloro-2-(tritylamino)phenyl]-5,5,5-trifluoro-4-hydroxypent-2-ynoate?
The IUPAC name of ethyl 4-[5-chloro-2-(tritylamino)phenyl]-5,5,5-trifluoro-4-hydroxypent-2-ynoate (CID 15449182) is ethyl 4-[5-chloro-2-(tritylamino)phenyl]-5,5,5-trifluoro-4-hydroxypent-2-ynoate.
What is the SMILES notation for ethyl 4-[5-chloro-2-(tritylamino)phenyl]-5,5,5-trifluoro-4-hydroxypent-2-ynoate?
The canonical SMILES for ethyl 4-[5-chloro-2-(tritylamino)phenyl]-5,5,5-trifluoro-4-hydroxypent-2-ynoate is CCOC(=O)C#CC(O)(c1cc(Cl)ccc1NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(F)(F)F.
What is the InChIKey of ethyl 4-[5-chloro-2-(tritylamino)phenyl]-5,5,5-trifluoro-4-hydroxypent-2-ynoate?
The InChIKey is XWJCTKTVJIBVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25ClF3NO3/c1-2-40-29(38)20-21-30(39,32(34,35)36)27-22-26(33)18-19-28(27)37-31(23-12-6-3-7-13-23,24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3-19,22,37,39H,2H2,1H3.
What are the key properties of ethyl 4-[5-chloro-2-(tritylamino)phenyl]-5,5,5-trifluoro-4-hydroxypent-2-ynoate?
ethyl 4-[5-chloro-2-(tritylamino)phenyl]-5,5,5-trifluoro-4-hydroxypent-2-ynoate has a molecular weight of 564.00 g/mol, XLogP of 7.06, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-chloro-2-(tritylamino)phenyl]-5,5,5-trifluoro-4-hydroxypent-2-ynoate is sourced from PubChem (CID 15449182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).